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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1)C(=O)NN |
| InChI: | InChI=1/C26H28N4O5/c27-30-25(33)23(16-19-11-13-21(31)14-12-19)28-24(32)22(15-18-7-3-1-4-8-18)29-26(34)35-17-20-9-5-2-6-10-20/h1-14,22-23,31H,15-17,27H2,(H,28,32)(H,29,34)(H,30,33)/t22-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=131.766 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 476.533 g/mol | logS: -5.33568 | SlogP: 2.21344 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.218709 | Sterimol/B1: 2.14467 | Sterimol/B2: 2.99316 | Sterimol/B3: 8.97829 | |||
| Sterimol/B4: 9.1629 | Sterimol/L: 17.4239 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 784.631 | Positive charged surface: 467.059 | Negative charged surface: 317.572 | Volume: 452.625 | |||
| Hydrophobic surface: 550.19 | Hydrophilic surface: 234.441 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.