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| SMILES: | OC(=O)c1ccc(N(CCc2nc3c(nc(nc3NC(=O)C)NC(=O)C)nc2)C)cc1 |
| InChI: | InChI=1/C20H21N7O4/c1-11(28)22-18-16-17(25-20(26-18)23-12(2)29)21-10-14(24-16)8-9-27(3)15-6-4-13(5-7-15)19(30)31/h4-7,10H,8-9H2,1-3H3,(H,30,31)(H2,21,22,23,25,26,28,29) |
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Potential Energy Epot(MMFF94)=90.8736 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.433 g/mol | logS: -4.035 | SlogP: 1.71367 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0160452 | Sterimol/B1: 2.34615 | Sterimol/B2: 2.60683 | Sterimol/B3: 3.34381 | |||
| Sterimol/B4: 10.2611 | Sterimol/L: 19.984 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 696.164 | Positive charged surface: 467.385 | Negative charged surface: 228.779 | Volume: 383.375 | |||
| Hydrophobic surface: 426.734 | Hydrophilic surface: 269.43 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | 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: 1 | ||||
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Ions/Tautomers related molecules
