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| SMILES: | O(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)NC(C(C)C)C(=O)NC1CCCCC1 |
| InChI: | InChI=1/C26H33N3O4/c1-17(2)23(26(32)27-19-9-5-4-6-10-19)29-25(31)21-11-7-8-12-22(21)28-24(30)18-13-15-20(33-3)16-14-18/h7-8,11-17,19,23H,4-6,9-10H2,1-3H3,(H,27,32)(H,28,30)(H,29,31)/t23-/m0/s1 |
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Potential Energy Epot(MMFF94)=117.435 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 451.567 g/mol | logS: -5.92584 | SlogP: 4.1508 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0795591 | Sterimol/B1: 2.73378 | Sterimol/B2: 6.93209 | Sterimol/B3: 7.07149 | |||
| Sterimol/B4: 7.5468 | Sterimol/L: 20.1361 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 772.017 | Positive charged surface: 529.26 | Negative charged surface: 242.758 | Volume: 447.75 | |||
| Hydrophobic surface: 653.798 | Hydrophilic surface: 118.219 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.