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| SMILES: | FC(F)(F)c1ccccc1NC(=O)NC1CC2[NH+](C(C1)CCC2)CCC |
| InChI: | InChI=1/C19H26F3N3O/c1-2-10-25-14-6-5-7-15(25)12-13(11-14)23-18(26)24-17-9-4-3-8-16(17)19(20,21)22/h3-4,8-9,13-15H,2,5-7,10-12H2,1H3,(H2,23,24,26)/p+1/t13-,14-,15+ |
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Potential Energy Epot(MMFF94)=25.0483 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.439 g/mol | logS: -4.19375 | SlogP: 3.5168 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0582155 | Sterimol/B1: 2.86002 | Sterimol/B2: 3.04784 | Sterimol/B3: 4.70559 | |||
| Sterimol/B4: 6.84401 | Sterimol/L: 18.5125 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 621.907 | Positive charged surface: 390.756 | Negative charged surface: 231.151 | Volume: 346.125 | |||
| Hydrophobic surface: 457.801 | Hydrophilic surface: 164.106 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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