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| SMILES: | FC(F)(F)c1cc(NC(=O)N2CC(CC)C(CC2)CC(=O)NCC[NH+]2CCCC2)ccc1 |
| InChI: | InChI=1/C23H33F3N4O2/c1-2-17-16-30(22(32)28-20-7-5-6-19(15-20)23(24,25)26)12-8-18(17)14-21(31)27-9-13-29-10-3-4-11-29/h5-7,15,17-18H,2-4,8-14,16H2,1H3,(H,27,31)(H,28,32)/p+1/t17-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=42.8405 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 455.545 g/mol | logS: -4.20482 | SlogP: 3.0819 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0331048 | Sterimol/B1: 2.14627 | Sterimol/B2: 3.53844 | Sterimol/B3: 4.15407 | |||
| Sterimol/B4: 10.1982 | Sterimol/L: 22.2267 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 774.747 | Positive charged surface: 527.72 | Negative charged surface: 247.027 | Volume: 434 | |||
| Hydrophobic surface: 556.623 | Hydrophilic surface: 218.124 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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