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| SMILES: | O=C(NC1CCCCC1)c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C)cc1 |
| InChI: | InChI=1/C21H26N8O/c1-29(12-15-11-24-19-17(25-15)18(22)27-21(23)28-19)16-9-7-13(8-10-16)20(30)26-14-5-3-2-4-6-14/h7-11,14H,2-6,12H2,1H3,(H,26,30)(H4,22,23,24,27,28) |
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Potential Energy Epot(MMFF94)=95.2051 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.494 g/mol | logS: -4.64426 | SlogP: 2.5495 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0381843 | Sterimol/B1: 2.4789 | Sterimol/B2: 3.26051 | Sterimol/B3: 4.18855 | |||
| Sterimol/B4: 9.4763 | Sterimol/L: 19.9973 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.766 | Positive charged surface: 516.546 | Negative charged surface: 174.22 | Volume: 388.375 | |||
| Hydrophobic surface: 426.02 | Hydrophilic surface: 264.746 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.