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| SMILES: | O=C1Nc2c(cc(cc2)C)C12N1C(C3C2C(=O)N(C3=O)c2ccccc2)CCC1 |
| InChI: | InChI=1/C23H21N3O3/c1-13-9-10-16-15(12-13)23(22(29)24-16)19-18(17-8-5-11-25(17)23)20(27)26(21(19)28)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17-19H,5,8,11H2,1H3,(H,24,29)/t17-,18+,19-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=156.869 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.439 g/mol | logS: -4.72195 | SlogP: 2.73772 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.131967 | Sterimol/B1: 3.07107 | Sterimol/B2: 3.6227 | Sterimol/B3: 5.73736 | |||
| Sterimol/B4: 6.02017 | Sterimol/L: 16.6812 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 578.317 | Positive charged surface: 346.615 | Negative charged surface: 231.702 | Volume: 353.5 | |||
| Hydrophobic surface: 480.03 | Hydrophilic surface: 98.287 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.