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| SMILES: | O=C(NCCC(=O)[O-])c1cc2c(NC3C(CCC(C3)C)C2(C)C)cc1 |
| InChI: | InChI=1/C20H28N2O3/c1-12-4-6-14-17(10-12)22-16-7-5-13(11-15(16)20(14,2)3)19(25)21-9-8-18(23)24/h5,7,11-12,14,17,22H,4,6,8-10H2,1-3H3,(H,21,25)(H,23,24)/p-1/t12-,14-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=51.5736 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 343.447 g/mol | logS: -4.54091 | SlogP: 2.0643 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0778284 | Sterimol/B1: 2.30383 | Sterimol/B2: 3.40903 | Sterimol/B3: 4.50346 | |||
| Sterimol/B4: 6.97412 | Sterimol/L: 18.7379 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 604.023 | Positive charged surface: 408.276 | Negative charged surface: 195.747 | Volume: 345.75 | |||
| Hydrophobic surface: 399.345 | Hydrophilic surface: 204.678 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 2 | 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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