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| SMILES: | Clc1ccc(cc1)C([NH+]1CCC(CC1)Cc1ccccc1)C(=O)NC1CCCCC1 |
| InChI: | InChI=1/C26H33ClN2O/c27-23-13-11-22(12-14-23)25(26(30)28-24-9-5-2-6-10-24)29-17-15-21(16-18-29)19-20-7-3-1-4-8-20/h1,3-4,7-8,11-14,21,24-25H,2,5-6,9-10,15-19H2,(H,28,30)/p+1/t25-/m1/s1 |
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Potential Energy Epot(MMFF94)=70.4282 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.024 g/mol | logS: -6.38147 | SlogP: 4.46307 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0658165 | Sterimol/B1: 3.51837 | Sterimol/B2: 4.12286 | Sterimol/B3: 4.62999 | |||
| Sterimol/B4: 8.46254 | Sterimol/L: 20.2719 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 751.3 | Positive charged surface: 499.633 | Negative charged surface: 251.667 | Volume: 439.5 | |||
| Hydrophobic surface: 713.768 | Hydrophilic surface: 37.532 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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