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| SMILES: | O=C(Nc1cc(NC(=O)Nc2ccc(cc2)/C(=N\C)/NC)ccc1C)Nc1ccc(cc1)/C(= N\C)/NC |
| InChI: | InChI=1/C27H32N8O2/c1-17-6-11-22(34-26(36)32-20-12-7-18(8-13-20)24(28-2)29-3)16-23(17)35-27(37)33-21-14-9-19(10-15-21)25(30-4)31-5/h6-16H,1-5H3,(H,28,29)(H,30,31)(H2,32,34,36)(H2,33,35,37) |
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Potential Energy Epot(MMFF94)=232.499 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 500.607 g/mol | logS: -5.76149 | SlogP: 4.47462 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0224792 | Sterimol/B1: 2.21459 | Sterimol/B2: 3.03145 | Sterimol/B3: 4.54768 | |||
| Sterimol/B4: 12.7577 | Sterimol/L: 24.2793 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 857.803 | Positive charged surface: 621.877 | Negative charged surface: 235.926 | Volume: 484 | |||
| Hydrophobic surface: 680.959 | Hydrophilic surface: 176.844 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.