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| SMILES: | O(Cc1ccccc1)c1ccc(nc1)CC(NC(OC(C)(C)C)=O)C(=O)N1CCCCC1 |
| InChI: | InChI=1/C25H33N3O4/c1-25(2,3)32-24(30)27-22(23(29)28-14-8-5-9-15-28)16-20-12-13-21(17-26-20)31-18-19-10-6-4-7-11-19/h4,6-7,10-13,17,22H,5,8-9,14-16,18H2,1-3H3,(H,27,30)/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=95.939 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 439.556 g/mol | logS: -4.18472 | SlogP: 4.37527 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0998643 | Sterimol/B1: 3.6073 | Sterimol/B2: 3.70577 | Sterimol/B3: 5.73892 | |||
| Sterimol/B4: 9.67264 | Sterimol/L: 20.0309 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 787.526 | Positive charged surface: 539.401 | Negative charged surface: 248.125 | Volume: 439.375 | |||
| Hydrophobic surface: 672.325 | Hydrophilic surface: 115.201 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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.