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| SMILES: | O(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)NC(C(C)C)C(=O)NNC(=O)c1cccn c1 |
| InChI: | InChI=1/C26H27N5O5/c1-16(2)22(26(35)31-30-24(33)18-7-6-14-27-15-18)29-25(34)20-8-4-5-9-21(20)28-23(32)17-10-12-19(36-3)13-11-17/h4-16,22H,1-3H3,(H,28,32)(H,29,34)(H,30,33)(H,31,35)/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=162.571 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 489.532 g/mol | logS: -5.24895 | SlogP: 2.5581 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0533918 | Sterimol/B1: 2.74424 | Sterimol/B2: 5.75252 | Sterimol/B3: 7.02303 | |||
| Sterimol/B4: 7.59874 | Sterimol/L: 22.4188 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 804.925 | Positive charged surface: 510.58 | Negative charged surface: 294.345 | Volume: 457 | |||
| Hydrophobic surface: 610.71 | Hydrophilic surface: 194.215 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.