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| SMILES: | Clc1ccc(Oc2cc(ccc2)C[NH+]2C3C(CCCC3)CCC2)cc1 |
| InChI: | InChI=1/C22H26ClNO/c23-19-10-12-20(13-11-19)25-21-8-3-5-17(15-21)16-24-14-4-7-18-6-1-2-9-22(18)24/h3,5,8,10-13,15,18,22H,1-2,4,6-7,9,14,16H2/p+1/t18-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=61.8098 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.917 g/mol | logS: -5.64702 | SlogP: 5.1362 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0713328 | Sterimol/B1: 2.097 | Sterimol/B2: 2.51662 | Sterimol/B3: 5.57463 | |||
| Sterimol/B4: 6.46783 | Sterimol/L: 19.0481 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 630.657 | Positive charged surface: 406.508 | Negative charged surface: 224.149 | Volume: 364 | |||
| Hydrophobic surface: 619.174 | Hydrophilic surface: 11.483 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | 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: 1 | Oprea's lead like rule: 1 | ||||
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