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| SMILES: | O=C1N(c2c(cccc2)C12NC(C1C2C(=O)N(C1=O)c1ccc(NC(=O)C)cc1)CC(C )C)C |
| InChI: | InChI=1/C26H28N4O4/c1-14(2)13-19-21-22(26(28-19)18-7-5-6-8-20(18)29(4)25(26)34)24(33)30(23(21)32)17-11-9-16(10-12-17)27-15(3)31/h5-12,14,19,21-22,28H,13H2,1-4H3,(H,27,31)/t19-,21-,22+,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=110.007 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 460.534 g/mol | logS: -5.22758 | SlogP: 2.9519 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.1297 | Sterimol/B1: 2.95285 | Sterimol/B2: 3.40889 | Sterimol/B3: 5.72385 | |||
| Sterimol/B4: 10.7642 | Sterimol/L: 17.2609 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 722.807 | Positive charged surface: 462.332 | Negative charged surface: 260.474 | Volume: 435 | |||
| Hydrophobic surface: 561.287 | Hydrophilic surface: 161.52 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.