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| SMILES: | O=C1N(CC(=O)N(C(C(=O)Nc2cc3c(n(cc3)C)cc2)(C)C)CCCn2ccnc2)C(= O)c2c1cccc2 |
| InChI: | InChI=1/C29H30N6O4/c1-29(2,28(39)31-21-9-10-24-20(17-21)11-15-32(24)3)35(14-6-13-33-16-12-30-19-33)25(36)18-34-26(37)22-7-4-5-8-23(22)27(34)38/h4-5,7-12,15-17,19H,6,13-14,18H2,1-3H3,(H,31,39) |
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Potential Energy Epot(MMFF94)=124.399 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 526.597 g/mol | logS: -5.33041 | SlogP: 3.9326 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107624 | Sterimol/B1: 2.15594 | Sterimol/B2: 3.9307 | Sterimol/B3: 5.82776 | |||
| Sterimol/B4: 12.7766 | Sterimol/L: 20.7711 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 832.39 | Positive charged surface: 527.646 | Negative charged surface: 299.085 | Volume: 500.875 | |||
| Hydrophobic surface: 649.012 | Hydrophilic surface: 183.378 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.