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| SMILES: | Clc1cc(NC(=O)N2CC(CCC2)c2[nH]c3cc(C)c(cc3n2)C)ccc1 |
| InChI: | InChI=1/C21H23ClN4O/c1-13-9-18-19(10-14(13)2)25-20(24-18)15-5-4-8-26(12-15)21(27)23-17-7-3-6-16(22)11-17/h3,6-7,9-11,15H,4-5,8,12H2,1-2H3,(H,23,27)(H,24,25)/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=64.7585 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.895 g/mol | logS: -5.51216 | SlogP: 5.24464 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.053666 | Sterimol/B1: 2.45859 | Sterimol/B2: 5.37232 | Sterimol/B3: 5.60701 | |||
| Sterimol/B4: 6.22332 | Sterimol/L: 19.5132 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.287 | Positive charged surface: 391.45 | Negative charged surface: 274.837 | Volume: 363.375 | |||
| Hydrophobic surface: 594.744 | Hydrophilic surface: 71.543 | |||||
| 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.