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| SMILES: | O1CCCC1CN\C=C\1/C(=O)N(c2ccc(cc2C)C)C(=O)NC/1=O |
| InChI: | InChI=1/C18H21N3O4/c1-11-5-6-15(12(2)8-11)21-17(23)14(16(22)20-18(21)24)10-19-9-13-4-3-7-25-13/h5-6,8,10,13,19H,3-4,7,9H2,1-2H3,(H,20,22,24)/b14-10+/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=74.1413 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 343.383 g/mol | logS: -3.62417 | SlogP: 1.53874 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.062604 | Sterimol/B1: 2.52107 | Sterimol/B2: 3.82538 | Sterimol/B3: 4.16144 | |||
| Sterimol/B4: 5.66157 | Sterimol/L: 19.2447 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 606.929 | Positive charged surface: 398.703 | Negative charged surface: 208.226 | Volume: 322.25 | |||
| Hydrophobic surface: 467.012 | Hydrophilic surface: 139.917 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| 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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