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| SMILES: | Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)NCCCN(CC)c2ccccc2)cc1 |
| InChI: | InChI=1/C22H24ClN3O3/c1-2-26(16-7-4-3-5-8-16)12-6-11-24-20(27)14-18-17-13-15(23)9-10-19(17)25-21(18)22(28)29/h3-5,7-10,13,25H,2,6,11-12,14H2,1H3,(H,24,27)(H,28,29)/p-1 |
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Potential Energy Epot(MMFF94)=31.0551 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.897 g/mol | logS: -5.25017 | SlogP: 2.76007 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0464834 | Sterimol/B1: 2.48068 | Sterimol/B2: 2.85402 | Sterimol/B3: 4.82582 | |||
| Sterimol/B4: 8.64842 | Sterimol/L: 19.3057 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.252 | Positive charged surface: 380.736 | Negative charged surface: 307.169 | Volume: 390 | |||
| Hydrophobic surface: 536.967 | Hydrophilic surface: 155.285 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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