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| SMILES: | s1cc(cc1)C(C(=O)NC1C2CC[NH+](C1)CC2)c1ccccc1CC |
| InChI: | InChI=1/C21H26N2OS/c1-2-15-5-3-4-6-18(15)20(17-9-12-25-14-17)21(24)22-19-13-23-10-7-16(19)8-11-23/h3-6,9,12,14,16,19-20H,2,7-8,10-11,13H2,1H3,(H,22,24)/p+1/t19-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=79.5169 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 355.526 g/mol | logS: -4.52888 | SlogP: 2.23567 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.186262 | Sterimol/B1: 2.15119 | Sterimol/B2: 2.5437 | Sterimol/B3: 6.59642 | |||
| Sterimol/B4: 8.92126 | Sterimol/L: 15.1259 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 606.002 | Positive charged surface: 401.854 | Negative charged surface: 204.147 | Volume: 363.625 | |||
| Hydrophobic surface: 521.831 | Hydrophilic surface: 84.171 | |||||
| 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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