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| SMILES: | O(C)c1ccc(cc1)CN1C(CCC1=O)(C(=O)NC1CCC(CC1)C)C |
| InChI: | InChI=1/C21H30N2O3/c1-15-4-8-17(9-5-15)22-20(25)21(2)13-12-19(24)23(21)14-16-6-10-18(26-3)11-7-16/h6-7,10-11,15,17H,4-5,8-9,12-14H2,1-3H3,(H,22,25)/t15-,17-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=81.0171 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.482 g/mol | logS: -4.19407 | SlogP: 3.5376 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0918216 | Sterimol/B1: 3.10681 | Sterimol/B2: 3.73881 | Sterimol/B3: 4.91436 | |||
| Sterimol/B4: 7.07909 | Sterimol/L: 18.696 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.022 | Positive charged surface: 452.788 | Negative charged surface: 175.234 | Volume: 366.5 | |||
| Hydrophobic surface: 531.473 | Hydrophilic surface: 96.549 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.