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| SMILES: | O(C)c1cc2CCC3C4CCC([NH+](C)C)(C)C4(CCC3c2cc1)C |
| InChI: | InChI=1/C22H33NO/c1-21-12-10-18-17-9-7-16(24-5)14-15(17)6-8-19(18)20(21)11-13-22(21,2)23(3)4/h7,9,14,18-20H,6,8,10-13H2,1-5H3/p+1/t18-,19-,20-,21-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=125.489 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 328.52 g/mol | logS: -5.03397 | SlogP: 3.45447 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101472 | Sterimol/B1: 2.38919 | Sterimol/B2: 3.58703 | Sterimol/B3: 5.08183 | |||
| Sterimol/B4: 5.88038 | Sterimol/L: 17.3783 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 567.41 | Positive charged surface: 464.845 | Negative charged surface: 102.564 | Volume: 364.5 | |||
| Hydrophobic surface: 495.269 | Hydrophilic surface: 72.141 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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