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| SMILES: | OC1CCC2C3C(CCC12C)c1c(CC3CCCC[NH3+])cc(O)cc1 |
| InChI: | InChI=1/C22H33NO2/c1-22-10-9-18-17-6-5-16(24)13-15(17)12-14(4-2-3-11-23)21(18)19(22)7-8-20(22)25/h5-6,13-14,18-21,24-25H,2-4,7-12,23H2,1H3/p+1/t14-,18-,19+,20+,21-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=74.8418 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.519 g/mol | logS: -4.67868 | SlogP: 3.24747 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.145235 | Sterimol/B1: 3.0876 | Sterimol/B2: 4.75165 | Sterimol/B3: 5.19625 | |||
| Sterimol/B4: 8.46239 | Sterimol/L: 14.9364 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 615.214 | Positive charged surface: 474.801 | Negative charged surface: 140.413 | Volume: 368.25 | |||
| Hydrophobic surface: 431.376 | Hydrophilic surface: 183.838 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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