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| SMILES: | O(C)c1cc2c(cc1OC)CCN(Cc1ccccc1)C2C(NC(=O)C1CCCC1)C |
| InChI: | InChI=1/C26H34N2O3/c1-18(27-26(29)20-11-7-8-12-20)25-22-16-24(31-3)23(30-2)15-21(22)13-14-28(25)17-19-9-5-4-6-10-19/h4-6,9-10,15-16,18,20,25H,7-8,11-14,17H2,1-3H3,(H,27,29)/t18-,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=154.633 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.569 g/mol | logS: -5.14794 | SlogP: 4.85997 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103777 | Sterimol/B1: 2.17835 | Sterimol/B2: 5.57582 | Sterimol/B3: 7.19287 | |||
| Sterimol/B4: 8.82845 | Sterimol/L: 17.8591 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.497 | Positive charged surface: 536.125 | Negative charged surface: 188.372 | Volume: 431 | |||
| Hydrophobic surface: 668.666 | Hydrophilic surface: 55.831 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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