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| SMILES: | Clc1cc2c([nH]cc2CCN/C(=N\C(=O)C(CC)C)/Nc2nc(cc(n2)C)C)cc1 |
| InChI: | InChI=1/C22H27ClN6O/c1-5-13(2)20(30)28-21(29-22-26-14(3)10-15(4)27-22)24-9-8-16-12-25-19-7-6-17(23)11-18(16)19/h6-7,10-13,25H,5,8-9H2,1-4H3,(H2,24,26,27,28,29,30)/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=28.8823 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.952 g/mol | logS: -5.82133 | SlogP: 4.40101 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0805644 | Sterimol/B1: 2.53658 | Sterimol/B2: 4.17295 | Sterimol/B3: 6.24466 | |||
| Sterimol/B4: 12.3332 | Sterimol/L: 17.215 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 744.974 | Positive charged surface: 458.958 | Negative charged surface: 281.403 | Volume: 412 | |||
| Hydrophobic surface: 580.701 | Hydrophilic surface: 164.273 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.