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| SMILES: | Oc1ccc(cc1)C1C2C(=NC(=C)C1C(=O)Nc1ncccc1)CC(CC2=O)C |
| InChI: | InChI=1/C23H23N3O3/c1-13-11-17-22(18(28)12-13)21(15-6-8-16(27)9-7-15)20(14(2)25-17)23(29)26-19-5-3-4-10-24-19/h3-10,13,20-22,27H,2,11-12H2,1H3,(H,24,26,29)/t13-,20+,21-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=110.919 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.455 g/mol | logS: -3.59279 | SlogP: 3.7092 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.152444 | Sterimol/B1: 2.20065 | Sterimol/B2: 4.14205 | Sterimol/B3: 4.8661 | |||
| Sterimol/B4: 9.81256 | Sterimol/L: 16.2312 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 632.555 | Positive charged surface: 428.19 | Negative charged surface: 204.365 | Volume: 369.375 | |||
| Hydrophobic surface: 469.991 | Hydrophilic surface: 162.564 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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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