| Molecule Type | heteromolecule |
| Residue Name (RNME) | IL0A |
| Formula | C21H18N4O |
| IUPAC InChI Key | AFHMFVCHEVEKEH-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C21H18N4O/c1-26-20-7-3-2-5-17(20)13-23-21-18-11-15(16-6-4-10-22-12-16)8-9-19(18)24-14-25-21/h2-12,14,23H,13H2,1H3 |
| IUPAC Name | N-[(2-methoxyphenyl)methyl]-6-pyridin-3-ylquinazolin-4-amine |
| Common Name | |
| Canonical SMILES (Daylight) | COc1ccccc1CNC1=[N]=[CH]=[N]=[C]2=CC=C(C=C12)C1=CC=[CH]=[N]=C1 |
| Number of atoms | 44 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1805076 |
| ChEMBL ID | 1592227 |
| Visibility | Public |
| Molecule Tags |
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| Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
|---|---|---|---|---|---|
| Calculation | None | Energy Minization | Energy Minization | Hessian | |
| Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
| Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
| Content of MD Topology | |||||
| Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
| Geometry | User Provided | Optimized | Optimized | Optimized | |
| Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
| Angles | |||||
| Dihedrals | |||||
| Current Processing State | Completed |
| Total Processing Time | 3:04:45 (hh:mm:ss) |
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