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| SMILES: | Clc1ccccc1Cn1cc(c2c1cccc2)CCCC(=O)NCc1occc1 |
| InChI: | InChI=1/C24H23ClN2O2/c25-22-11-3-1-7-19(22)17-27-16-18(21-10-2-4-12-23(21)27)8-5-13-24(28)26-15-20-9-6-14-29-20/h1-4,6-7,9-12,14,16H,5,8,13,15,17H2,(H,26,28) |
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Potential Energy Epot(MMFF94)=58.8439 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.913 g/mol | logS: -5.88174 | SlogP: 6.10787 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0342872 | Sterimol/B1: 2.78426 | Sterimol/B2: 4.26102 | Sterimol/B3: 4.81821 | |||
| Sterimol/B4: 6.74736 | Sterimol/L: 21.321 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.757 | Positive charged surface: 394.958 | Negative charged surface: 313.495 | Volume: 395.25 | |||
| Hydrophobic surface: 627.558 | Hydrophilic surface: 85.199 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.