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| SMILES: | Clc1cc(NC(=O)N2CCCC2C(=O)Nc2cc(NC(=O)C)ccc2)ccc1 |
| InChI: | InChI=1/C20H21ClN4O3/c1-13(26)22-16-7-3-8-17(12-16)23-19(27)18-9-4-10-25(18)20(28)24-15-6-2-5-14(21)11-15/h2-3,5-8,11-12,18H,4,9-10H2,1H3,(H,22,26)(H,23,27)(H,24,28)/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=93.8944 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.866 g/mol | logS: -4.81475 | SlogP: 3.9334 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0831053 | Sterimol/B1: 2.77148 | Sterimol/B2: 4.71145 | Sterimol/B3: 5.6969 | |||
| Sterimol/B4: 8.07991 | Sterimol/L: 18.9172 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.087 | Positive charged surface: 397.722 | Negative charged surface: 286.366 | Volume: 367.5 | |||
| Hydrophobic surface: 575.355 | Hydrophilic surface: 108.732 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.