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| SMILES: | O=C(Nc1cc(NC(=O)NCCc2ncccc2)c(nc1C)C)NCCc1ncccc1 |
| InChI: | InChI=1/C23H27N7O2/c1-16-20(29-22(31)26-13-9-18-7-3-5-11-24-18)15-21(17(2)28-16)30-23(32)27-14-10-19-8-4-6-12-25-19/h3-8,11-12,15H,9-10,13-14H2,1-2H3,(H2,26,29,31)(H2,27,30,32) |
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Potential Energy Epot(MMFF94)=78.5063 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 433.516 g/mol | logS: -2.28844 | SlogP: 3.21678 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0617193 | Sterimol/B1: 2.45174 | Sterimol/B2: 3.69315 | Sterimol/B3: 5.1659 | |||
| Sterimol/B4: 12.8577 | Sterimol/L: 16.625 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 793.922 | Positive charged surface: 567.344 | Negative charged surface: 226.579 | Volume: 421.25 | |||
| Hydrophobic surface: 660.484 | Hydrophilic surface: 133.438 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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.