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| SMILES: | OC(=O)C(NC(=O)C(NC)C(CC)C)CCC1C=CC(N)C=C1 |
| InChI: | InChI=1/C17H29N3O3/c1-4-11(2)15(19-3)16(21)20-14(17(22)23)10-7-12-5-8-13(18)9-6-12/h5-6,8-9,11-15,19H,4,7,10,18H2,1-3H3,(H,20,21)(H,22,23)/t11-,12-,13-,14+,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=52.8661 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 323.437 g/mol | logS: -2.09717 | SlogP: 1.0396 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0896426 | Sterimol/B1: 2.22579 | Sterimol/B2: 4.97761 | Sterimol/B3: 5.54588 | |||
| Sterimol/B4: 6.10329 | Sterimol/L: 17.2395 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 611.459 | Positive charged surface: 450.246 | Negative charged surface: 161.213 | Volume: 332.625 | |||
| Hydrophobic surface: 350.677 | Hydrophilic surface: 260.782 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.