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| SMILES: | O(C)c1cc(Nc2nc(nc(n2)NNC(=O)Cc2ccccc2)NNC(=O)c2ccncc2)ccc1 |
| InChI: | InChI=1/C24H23N9O3/c1-36-19-9-5-8-18(15-19)26-22-27-23(32-30-20(34)14-16-6-3-2-4-7-16)29-24(28-22)33-31-21(35)17-10-12-25-13-11-17/h2-13,15H,14H2,1H3,(H,30,34)(H,31,35)(H3,26,27,28,29,32,33) |
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Potential Energy Epot(MMFF94)=81.387 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: 0.0290983 | Sterimol/B1: 2.67268 | Sterimol/B2: 4.68365 | Sterimol/B3: 6.07886 | |||
| Sterimol/B4: 9.14999 | Sterimol/L: 21.0278 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 821.411 | Positive charged surface: 536.489 | Negative charged surface: 284.921 | Volume: 444.5 | |||
| Hydrophobic surface: 586.934 | Hydrophilic surface: 234.477 | |||||
| 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.