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| SMILES: | Clc1ccccc1NC(=O)C1C2c3c(C(c4c2cccc4)C1CCC)cccc3 |
| InChI: | InChI=1/C26H24ClNO/c1-2-9-20-23-16-10-3-5-12-18(16)24(19-13-6-4-11-17(19)23)25(20)26(29)28-22-15-8-7-14-21(22)27/h3-8,10-15,20,23-25H,2,9H2,1H3,(H,28,29)/t20-,23-,24+,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=127.099 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.937 g/mol | logS: -7.79128 | SlogP: 6.602 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.25986 | Sterimol/B1: 2.30303 | Sterimol/B2: 3.98844 | Sterimol/B3: 6.25269 | |||
| Sterimol/B4: 9.52035 | Sterimol/L: 15.893 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 650.17 | Positive charged surface: 360.876 | Negative charged surface: 289.293 | Volume: 393.5 | |||
| Hydrophobic surface: 607.161 | Hydrophilic surface: 43.009 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.