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| SMILES: | Oc1cc2CCC3C4CCC([NH2+]CCCO)C4(CCC3c2cc1)C |
| InChI: | InChI=1/C21H31NO2/c1-21-10-9-17-16-6-4-15(24)13-14(16)3-5-18(17)19(21)7-8-20(21)22-11-2-12-23/h4,6,13,17-20,22-24H,2-3,5,7-12H2,1H3/p+1/t17-,18-,19+,20+,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=70.0784 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 330.492 g/mol | logS: -4.16271 | SlogP: 2.56267 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.049082 | Sterimol/B1: 1.9893 | Sterimol/B2: 4.32864 | Sterimol/B3: 4.8383 | |||
| Sterimol/B4: 4.89418 | Sterimol/L: 19.2956 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 594.838 | Positive charged surface: 450.987 | Negative charged surface: 143.851 | Volume: 352.125 | |||
| Hydrophobic surface: 468.953 | Hydrophilic surface: 125.885 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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