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| SMILES: | O(CC)c1cc2c(nc(nc2C)Nc2nc(c3CCCCc3n2)-c2ccccc2)cc1 |
| InChI: | InChI=1/C25H25N5O/c1-3-31-18-13-14-22-20(15-18)16(2)26-24(28-22)30-25-27-21-12-8-7-11-19(21)23(29-25)17-9-5-4-6-10-17/h4-6,9-10,13-15H,3,7-8,11-12H2,1-2H3,(H,26,27,28,29,30) |
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Potential Energy Epot(MMFF94)=65.4719 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.509 g/mol | logS: -8.03605 | SlogP: 5.41626 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0216978 | Sterimol/B1: 2.87192 | Sterimol/B2: 3.10236 | Sterimol/B3: 4.94107 | |||
| Sterimol/B4: 8.59484 | Sterimol/L: 18.7488 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.574 | Positive charged surface: 471.545 | Negative charged surface: 211.938 | Volume: 404.875 | |||
| Hydrophobic surface: 568.415 | Hydrophilic surface: 122.159 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.