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| SMILES: | O1C2CC3C(C4[NH+](CC3(C4C23c2c(NC3=O)cccc2)C=C)C)C1 |
| InChI: | InChI=1/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/p+1/t11-,13+,15+,16+,17-,19-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=109.896 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 323.416 g/mol | logS: -3.00294 | SlogP: 0.6105 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.370359 | Sterimol/B1: 2.40529 | Sterimol/B2: 2.43241 | Sterimol/B3: 6.39522 | |||
| Sterimol/B4: 7.96818 | Sterimol/L: 12.1518 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 507.238 | Positive charged surface: 381.796 | Negative charged surface: 125.442 | Volume: 315.125 | |||
| Hydrophobic surface: 385.764 | Hydrophilic surface: 121.474 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| 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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