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| SMILES: | Fc1cc(ccc1)C(CC(=O)NCC[NH+]1CCCC1)c1n2c(nc1)C=C(C=C2)C |
| InChI: | InChI=1/C23H27FN4O/c1-17-7-11-28-21(16-26-22(28)13-17)20(18-5-4-6-19(24)14-18)15-23(29)25-8-12-27-9-2-3-10-27/h4-7,11,13-14,16,20H,2-3,8-10,12,15H2,1H3,(H,25,29)/p+1/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=57.1888 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.502 g/mol | logS: -3.55188 | SlogP: 2.2267 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.088891 | Sterimol/B1: 2.39713 | Sterimol/B2: 3.64873 | Sterimol/B3: 5.67204 | |||
| Sterimol/B4: 9.08897 | Sterimol/L: 19.8313 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.972 | Positive charged surface: 494.296 | Negative charged surface: 212.676 | Volume: 397.25 | |||
| Hydrophobic surface: 619.895 | Hydrophilic surface: 87.077 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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