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| SMILES: | O(CC(=O)NNC(=O)CNC(=O)CC12CC3CC(C1)CC(C2)C3)c1cc(ccc1)C |
| InChI: | InChI=1/C23H31N3O4/c1-15-3-2-4-19(5-15)30-14-22(29)26-25-21(28)13-24-20(27)12-23-9-16-6-17(10-23)8-18(7-16)11-23/h2-5,16-18H,6-14H2,1H3,(H,24,27)(H,25,28)(H,26,29)/t16-,17+,18-,23- |
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Potential Energy Epot(MMFF94)=122.393 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.518 g/mol | logS: -7.0788 | SlogP: 2.24392 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0175391 | Sterimol/B1: 2.6722 | Sterimol/B2: 3.62171 | Sterimol/B3: 3.62737 | |||
| Sterimol/B4: 5.74605 | Sterimol/L: 24.2358 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.195 | Positive charged surface: 517.447 | Negative charged surface: 214.748 | Volume: 397.875 | |||
| Hydrophobic surface: 575.303 | Hydrophilic surface: 156.892 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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.