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| SMILES: | O1CC(N(C(=O)CC)C12CC(CCC2)C)C(=O)NCc1ccccc1 |
| InChI: | InChI=1/C20H28N2O3/c1-3-18(23)22-17(14-25-20(22)11-7-8-15(2)12-20)19(24)21-13-16-9-5-4-6-10-16/h4-6,9-10,15,17H,3,7-8,11-14H2,1-2H3,(H,21,24)/t15-,17-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=86.8684 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.455 g/mol | logS: -4.14052 | SlogP: 3.113 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0856665 | Sterimol/B1: 1.99259 | Sterimol/B2: 3.73392 | Sterimol/B3: 4.76567 | |||
| Sterimol/B4: 8.05757 | Sterimol/L: 17.4673 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.187 | Positive charged surface: 432.517 | Negative charged surface: 189.671 | Volume: 347.875 | |||
| Hydrophobic surface: 522.177 | Hydrophilic surface: 100.01 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.