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| SMILES: | Clc1ccc(cc1)C(=O)Nc1ccccc1C(=O)NC1CCCCNC1=O |
| InChI: | InChI=1/C20H20ClN3O3/c21-14-10-8-13(9-11-14)18(25)23-16-6-2-1-5-15(16)19(26)24-17-7-3-4-12-22-20(17)27/h1-2,5-6,8-11,17H,3-4,7,12H2,(H,22,27)(H,23,25)(H,24,26)/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=97.6205 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.851 g/mol | logS: -5.16201 | SlogP: 2.9908 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0623696 | Sterimol/B1: 2.48567 | Sterimol/B2: 3.7161 | Sterimol/B3: 3.90026 | |||
| Sterimol/B4: 11.8079 | Sterimol/L: 15.513 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 641.372 | Positive charged surface: 359.708 | Negative charged surface: 281.664 | Volume: 348.25 | |||
| Hydrophobic surface: 526.249 | Hydrophilic surface: 115.123 | |||||
| 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.