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| SMILES: | O=C(NCc1cccnc1)c1cc(NC(=O)c2c3c(ccc2)cccc3)ccc1N1CCC(CC1)C |
| InChI: | InChI=1/C30H30N4O2/c1-21-13-16-34(17-14-21)28-12-11-24(18-27(28)29(35)32-20-22-6-5-15-31-19-22)33-30(36)26-10-4-8-23-7-2-3-9-25(23)26/h2-12,15,18-19,21H,13-14,16-17,20H2,1H3,(H,32,35)(H,33,36) |
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Potential Energy Epot(MMFF94)=185.727 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 478.596 g/mol | logS: -7.08542 | SlogP: 5.9198 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0621545 | Sterimol/B1: 2.12876 | Sterimol/B2: 3.73038 | Sterimol/B3: 3.88582 | |||
| Sterimol/B4: 13.6884 | Sterimol/L: 19.3417 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 811.795 | Positive charged surface: 538.711 | Negative charged surface: 262.727 | Volume: 474.25 | |||
| Hydrophobic surface: 709.335 | Hydrophilic surface: 102.46 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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.