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| SMILES: | O(CC)c1ccc(N(C(=O)CCC(=O)Nc2ncccc2)CC(=O)NC2CCCC2)cc1 |
| InChI: | InChI=1/C24H30N4O4/c1-2-32-20-12-10-19(11-13-20)28(17-23(30)26-18-7-3-4-8-18)24(31)15-14-22(29)27-21-9-5-6-16-25-21/h5-6,9-13,16,18H,2-4,7-8,14-15,17H2,1H3,(H,26,30)(H,25,27,29) |
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Potential Energy Epot(MMFF94)=98.3264 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 438.528 g/mol | logS: -3.80045 | SlogP: 3.291 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0556312 | Sterimol/B1: 2.7149 | Sterimol/B2: 3.97562 | Sterimol/B3: 5.28088 | |||
| Sterimol/B4: 10.355 | Sterimol/L: 21.4235 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 784.595 | Positive charged surface: 554.808 | Negative charged surface: 229.787 | Volume: 430 | |||
| Hydrophobic surface: 640.42 | Hydrophilic surface: 144.175 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.