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| SMILES: | FC(F)(F)c1cc(N\C(=N\C(C)(C)C)\CCNC2CCCCC2)ccc1 |
| InChI: | InChI=1/C20H30F3N3/c1-19(2,3)26-18(12-13-24-16-9-5-4-6-10-16)25-17-11-7-8-15(14-17)20(21,22)23/h7-8,11,14,16,24H,4-6,9-10,12-13H2,1-3H3,(H,25,26) |
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Potential Energy Epot(MMFF94)=123.713 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.475 g/mol | logS: -4.83992 | SlogP: 5.9382 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.152048 | Sterimol/B1: 2.51444 | Sterimol/B2: 2.86885 | Sterimol/B3: 6.07286 | |||
| Sterimol/B4: 7.63685 | Sterimol/L: 16.2872 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.243 | Positive charged surface: 399.548 | Negative charged surface: 233.695 | Volume: 362.375 | |||
| Hydrophobic surface: 467.384 | Hydrophilic surface: 165.859 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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