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| SMILES: | O(C(=O)C(NC(=O)C[NH+]1CCCCC1)Cc1c2c([nH]c1)cccc2)C |
| InChI: | InChI=1/C19H25N3O3/c1-25-19(24)17(21-18(23)13-22-9-5-2-6-10-22)11-14-12-20-16-8-4-3-7-15(14)16/h3-4,7-8,12,17,20H,2,5-6,9-11,13H2,1H3,(H,21,23)/p+1/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=49.9023 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.435 g/mol | logS: -2.9182 | SlogP: 0.43697 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.138521 | Sterimol/B1: 2.44925 | Sterimol/B2: 3.35561 | Sterimol/B3: 5.41985 | |||
| Sterimol/B4: 9.53602 | Sterimol/L: 15.3112 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 601.615 | Positive charged surface: 456.742 | Negative charged surface: 142.659 | Volume: 347.625 | |||
| Hydrophobic surface: 485.074 | Hydrophilic surface: 116.541 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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