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| SMILES: | FC(F)(F)c1cc(ccc1)C(N1CC(CCC1)C)c1nnnn1C(CC)(C)C |
| InChI: | InChI=1/C20H28F3N5/c1-5-19(3,4)28-18(24-25-26-28)17(27-11-7-8-14(2)13-27)15-9-6-10-16(12-15)20(21,22)23/h6,9-10,12,14,17H,5,7-8,11,13H2,1-4H3/t14-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=103.633 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.473 g/mol | logS: -3.89651 | SlogP: 5.3768 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.216097 | Sterimol/B1: 2.45263 | Sterimol/B2: 3.32822 | Sterimol/B3: 5.84411 | |||
| Sterimol/B4: 10.8401 | Sterimol/L: 13.4425 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 599.18 | Positive charged surface: 324.041 | Negative charged surface: 241.71 | Volume: 368.25 | |||
| Hydrophobic surface: 416.095 | Hydrophilic surface: 183.085 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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