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| SMILES: | Clc1ccccc1NC(=O)N1CC(CCC1)c1[nH]c2cc(C)c(cc2n1)C |
| InChI: | InChI=1/C21H23ClN4O/c1-13-10-18-19(11-14(13)2)24-20(23-18)15-6-5-9-26(12-15)21(27)25-17-8-4-3-7-16(17)22/h3-4,7-8,10-11,15H,5-6,9,12H2,1-2H3,(H,23,24)(H,25,27)/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=75.4873 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: 0.0500616 | Sterimol/B1: 2.43161 | Sterimol/B2: 4.3285 | Sterimol/B3: 5.58215 | |||
| Sterimol/B4: 6.31547 | Sterimol/L: 19.5898 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.542 | Positive charged surface: 390.414 | Negative charged surface: 269.128 | Volume: 363.25 | |||
| Hydrophobic surface: 594.49 | Hydrophilic surface: 65.052 | |||||
| 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.