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| SMILES: | O=C1N2C(=Nc3c1ccc(c3)C(=O)Nc1n(nc(c1)C)-c1ccccc1)CCCCC2 |
| InChI: | InChI=1/C24H23N5O2/c1-16-14-22(29(27-16)18-8-4-2-5-9-18)26-23(30)17-11-12-19-20(15-17)25-21-10-6-3-7-13-28(21)24(19)31/h2,4-5,8-9,11-12,14-15H,3,6-7,10,13H2,1H3,(H,26,30) |
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Potential Energy Epot(MMFF94)=114.967 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.481 g/mol | logS: -5.47008 | SlogP: 4.49282 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.018965 | Sterimol/B1: 2.20938 | Sterimol/B2: 2.95185 | Sterimol/B3: 3.11848 | |||
| Sterimol/B4: 10.1691 | Sterimol/L: 18.6732 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 681.171 | Positive charged surface: 409.875 | Negative charged surface: 271.297 | Volume: 390.5 | |||
| Hydrophobic surface: 592.497 | Hydrophilic surface: 88.674 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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.