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| SMILES: | O(C)c1cc2CCC3C4CC([NH2+]C)C(O)C4(CCC3c2cc1)C |
| InChI: | InChI=1/C20H29NO2/c1-20-9-8-15-14-7-5-13(23-3)10-12(14)4-6-16(15)17(20)11-18(21-2)19(20)22/h5,7,10,15-19,21-22H,4,6,8-9,11H2,1-3H3/p+1/t15-,16-,17+,18-,19+,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=93.8458 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 316.465 g/mol | logS: -4.1715 | SlogP: 2.08387 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0581748 | Sterimol/B1: 2.06333 | Sterimol/B2: 3.27226 | Sterimol/B3: 4.90763 | |||
| Sterimol/B4: 6.18489 | Sterimol/L: 17.8124 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 567.013 | Positive charged surface: 462.475 | Negative charged surface: 104.538 | Volume: 332.625 | |||
| Hydrophobic surface: 454.431 | Hydrophilic surface: 112.582 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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