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| SMILES: | FC(F)(F)c1ccccc1-c1nc2nc(N)cc(NC(CCCN(CC)CC)C)c2nc1 |
| InChI: | InChI=1/C23H29F3N6/c1-4-32(5-2)12-8-9-15(3)29-18-13-20(27)31-22-21(18)28-14-19(30-22)16-10-6-7-11-17(16)23(24,25)26/h6-7,10-11,13-15H,4-5,8-9,12H2,1-3H3,(H3,27,29,30,31)/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=136.711 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 446.521 g/mol | logS: -5.69895 | SlogP: 5.5267 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0823292 | Sterimol/B1: 3.40923 | Sterimol/B2: 4.68086 | Sterimol/B3: 5.0886 | |||
| Sterimol/B4: 7.21474 | Sterimol/L: 19.4646 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 740.618 | Positive charged surface: 484.481 | Negative charged surface: 250.991 | Volume: 416.5 | |||
| Hydrophobic surface: 474.321 | Hydrophilic surface: 266.297 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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