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| SMILES: | Clc1cc2c([nH]cc2CCN/C(=N\C(=O)NCC)/Nc2nc(cc(n2)C)C)cc1 |
| InChI: | InChI=1/C20H24ClN7O/c1-4-22-20(29)28-18(27-19-25-12(2)9-13(3)26-19)23-8-7-14-11-24-17-6-5-15(21)10-16(14)17/h5-6,9-11,24H,4,7-8H2,1-3H3,(H3,22,23,25,26,27,28,29) |
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Potential Energy Epot(MMFF94)=-1.64328 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.913 g/mol | logS: -5.06364 | SlogP: 3.55781 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0701861 | Sterimol/B1: 2.55676 | Sterimol/B2: 4.78069 | Sterimol/B3: 5.37756 | |||
| Sterimol/B4: 11.9423 | Sterimol/L: 16.9503 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 719.774 | Positive charged surface: 455.324 | Negative charged surface: 260.018 | Volume: 390.75 | |||
| Hydrophobic surface: 556.474 | Hydrophilic surface: 163.3 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.