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| SMILES: | O(C)c1ccc(Nc2nc(nc(n2)NNC(=O)Cc2ccccc2)NNC(=O)c2ccncc2)cc1 |
| InChI: | InChI=1/C24H23N9O3/c1-36-19-9-7-18(8-10-19)26-22-27-23(32-30-20(34)15-16-5-3-2-4-6-16)29-24(28-22)33-31-21(35)17-11-13-25-14-12-17/h2-14H,15H2,1H3,(H,30,34)(H,31,35)(H3,26,27,28,29,32,33) |
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Potential Energy Epot(MMFF94)=80.5184 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 485.508 g/mol | logS: -6.06401 | SlogP: 2.46147 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0268474 | Sterimol/B1: 3.0454 | Sterimol/B2: 4.29229 | Sterimol/B3: 5.36392 | |||
| Sterimol/B4: 9.65646 | Sterimol/L: 22.2854 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 825.211 | Positive charged surface: 539.035 | Negative charged surface: 286.176 | Volume: 444.625 | |||
| Hydrophobic surface: 590.296 | Hydrophilic surface: 234.915 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | 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.