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| SMILES: | Clc1ccc(cc1)C(=O)N1CC(CCC1)C(=O)NCC(N(C)C)c1occc1 |
| InChI: | InChI=1/C21H26ClN3O3/c1-24(2)18(19-6-4-12-28-19)13-23-20(26)16-5-3-11-25(14-16)21(27)15-7-9-17(22)10-8-15/h4,6-10,12,16,18H,3,5,11,13-14H2,1-2H3,(H,23,26)/t16-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=98.348 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.91 g/mol | logS: -4.0581 | SlogP: 3.2998 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0554948 | Sterimol/B1: 2.09799 | Sterimol/B2: 3.91187 | Sterimol/B3: 5.41109 | |||
| Sterimol/B4: 6.05441 | Sterimol/L: 21.1554 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 681.194 | Positive charged surface: 424.553 | Negative charged surface: 256.642 | Volume: 383.875 | |||
| Hydrophobic surface: 611.845 | Hydrophilic surface: 69.349 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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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