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| SMILES: | OC(C1[NH+](C1c1ccccc1)C1CCCCC1)(c1ccc(cc1)C)c1ccccc1 |
| InChI: | InChI=1/C28H31NO/c1-21-17-19-24(20-18-21)28(30,23-13-7-3-8-14-23)27-26(22-11-5-2-6-12-22)29(27)25-15-9-4-10-16-25/h2-3,5-8,11-14,17-20,25-27,30H,4,9-10,15-16H2,1H3/p+1/t26-,27-,28-,29+/m0/s1 |
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Potential Energy Epot(MMFF94)=97.8415 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.57 g/mol | logS: -6.6591 | SlogP: 4.97902 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.152654 | Sterimol/B1: 1.969 | Sterimol/B2: 3.69106 | Sterimol/B3: 4.7966 | |||
| Sterimol/B4: 13.5472 | Sterimol/L: 15.3715 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.195 | Positive charged surface: 466.295 | Negative charged surface: 210.9 | Volume: 430.125 | |||
| Hydrophobic surface: 657.469 | Hydrophilic surface: 19.726 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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