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| SMILES: | O=C(NCCc1c2c([nH]c1C)cccc2)C1CC=CCC1C(=O)[O-] |
| InChI: | InChI=1/C19H22N2O3/c1-12-13(14-6-4-5-9-17(14)21-12)10-11-20-18(22)15-7-2-3-8-16(15)19(23)24/h2-6,9,15-16,21H,7-8,10-11H2,1H3,(H,20,22)(H,23,24)/p-1/t15-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=9.56875 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 325.388 g/mol | logS: -2.38352 | SlogP: 1.46729 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0427245 | Sterimol/B1: 2.09891 | Sterimol/B2: 2.55051 | Sterimol/B3: 4.57407 | |||
| Sterimol/B4: 8.49095 | Sterimol/L: 16.9644 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 587.353 | Positive charged surface: 361.604 | Negative charged surface: 221.117 | Volume: 317.25 | |||
| Hydrophobic surface: 436.937 | Hydrophilic surface: 150.416 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 2 | 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: 1 | ||||
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