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| SMILES: | O(CC)c1ccc(cc1)C(=O)NNC(=O)CNC(=O)CC12CC3CC(C1)CC(C2)C3 |
| InChI: | InChI=1/C23H31N3O4/c1-2-30-19-5-3-18(4-6-19)22(29)26-25-21(28)14-24-20(27)13-23-10-15-7-16(11-23)9-17(8-15)12-23/h3-6,15-17H,2,7-14H2,1H3,(H,24,27)(H,25,28)(H,26,29)/t15-,16+,17-,23- |
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Potential Energy Epot(MMFF94)=117.097 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.518 g/mol | logS: -6.90565 | SlogP: 2.569 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0190746 | Sterimol/B1: 2.56412 | Sterimol/B2: 3.62308 | Sterimol/B3: 3.62617 | |||
| Sterimol/B4: 6.51566 | Sterimol/L: 23.5426 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.645 | Positive charged surface: 513.842 | Negative charged surface: 203.803 | Volume: 400.625 | |||
| Hydrophobic surface: 549.786 | Hydrophilic surface: 167.859 | |||||
| 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.