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| SMILES: | OCCCc1nc2n(n1)C(C(C(=O)Nc1ccccc1C)=C(N2)C)c1ccncc1 |
| InChI: | InChI=1/C22H24N6O2/c1-14-6-3-4-7-17(14)25-21(30)19-15(2)24-22-26-18(8-5-13-29)27-28(22)20(19)16-9-11-23-12-10-16/h3-4,6-7,9-12,20,29H,5,8,13H2,1-2H3,(H,25,30)(H,24,26,27)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=94.3441 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.474 g/mol | logS: -3.54549 | SlogP: 2.92949 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0743816 | Sterimol/B1: 2.69243 | Sterimol/B2: 4.0302 | Sterimol/B3: 5.02511 | |||
| Sterimol/B4: 7.05244 | Sterimol/L: 19.6663 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.579 | Positive charged surface: 459.573 | Negative charged surface: 208.006 | Volume: 387.25 | |||
| Hydrophobic surface: 512.671 | Hydrophilic surface: 154.908 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.