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| SMILES: | O=C(NC1CCCCC1)C1(NC(=O)Cc2c3c([nH]c2)cccc3)CCCCC1 |
| InChI: | InChI=1/C23H31N3O2/c27-21(15-17-16-24-20-12-6-5-11-19(17)20)26-23(13-7-2-8-14-23)22(28)25-18-9-3-1-4-10-18/h5-6,11-12,16,18,24H,1-4,7-10,13-15H2,(H,25,28)(H,26,27) |
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Potential Energy Epot(MMFF94)=74.7272 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.52 g/mol | logS: -4.99723 | SlogP: 3.97837 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107279 | Sterimol/B1: 3.19035 | Sterimol/B2: 3.9424 | Sterimol/B3: 5.33726 | |||
| Sterimol/B4: 8.8357 | Sterimol/L: 14.9412 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.774 | Positive charged surface: 443.203 | Negative charged surface: 181.122 | Volume: 389.375 | |||
| Hydrophobic surface: 545.589 | Hydrophilic surface: 83.185 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.