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| SMILES: | Clc1ccc(cc1)C[NH+]1C2CC(NC(=O)c3ccccc3C)CC1CCC2 |
| InChI: | InChI=1/C23H27ClN2O/c1-16-5-2-3-8-22(16)23(27)25-19-13-20-6-4-7-21(14-19)26(20)15-17-9-11-18(24)12-10-17/h2-3,5,8-12,19-21H,4,6-7,13-15H2,1H3,(H,25,27)/p+1/t19-,20-,21+ |
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Potential Energy Epot(MMFF94)=62.2065 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.943 g/mol | logS: -5.68715 | SlogP: 3.81322 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0871335 | Sterimol/B1: 3.21549 | Sterimol/B2: 4.54001 | Sterimol/B3: 4.64692 | |||
| Sterimol/B4: 6.82296 | Sterimol/L: 17.9199 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.673 | Positive charged surface: 391.141 | Negative charged surface: 260.531 | Volume: 385.25 | |||
| Hydrophobic surface: 614.468 | Hydrophilic surface: 37.205 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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