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| SMILES: | O(C(=O)c1cc(nc2c1cccc2)C)CC(=O)NC1CCCC(C)C1C |
| InChI: | InChI=1/C21H26N2O3/c1-13-7-6-10-18(15(13)3)23-20(24)12-26-21(25)17-11-14(2)22-19-9-5-4-8-16(17)19/h4-5,8-9,11,13,15,18H,6-7,10,12H2,1-3H3,(H,23,24)/t13-,15+,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=83.5756 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.45 g/mol | logS: -5.02924 | SlogP: 3.64092 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.035569 | Sterimol/B1: 1.969 | Sterimol/B2: 3.03955 | Sterimol/B3: 4.45348 | |||
| Sterimol/B4: 8.63104 | Sterimol/L: 19.4745 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.8 | Positive charged surface: 431.838 | Negative charged surface: 211.919 | Volume: 353.875 | |||
| Hydrophobic surface: 526.412 | Hydrophilic surface: 122.388 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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.