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| SMILES: | O=C(N(Cc1n(ccc1)Cc1ccccc1C)C1CCCCC1)NCc1ccccc1 |
| InChI: | InChI=1/C27H33N3O/c1-22-11-8-9-14-24(22)20-29-18-10-17-26(29)21-30(25-15-6-3-7-16-25)27(31)28-19-23-12-4-2-5-13-23/h2,4-5,8-14,17-18,25H,3,6-7,15-16,19-21H2,1H3,(H,28,31) |
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Potential Energy Epot(MMFF94)=59.9509 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.581 g/mol | logS: -5.23725 | SlogP: 6.68852 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107579 | Sterimol/B1: 3.30211 | Sterimol/B2: 4.03715 | Sterimol/B3: 4.66976 | |||
| Sterimol/B4: 6.85948 | Sterimol/L: 17.9651 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.953 | Positive charged surface: 439.19 | Negative charged surface: 247.762 | Volume: 439.125 | |||
| Hydrophobic surface: 627.853 | Hydrophilic surface: 59.1 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.