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| SMILES: | O1CCCC1CN\C(\CC)=C\1/C(=O)N(c2ccccc2C)C(=O)NC/1=O |
| InChI: | InChI=1/C19H23N3O4/c1-3-14(20-11-13-8-6-10-26-13)16-17(23)21-19(25)22(18(16)24)15-9-5-4-7-12(15)2/h4-5,7,9,13,20H,3,6,8,10-11H2,1-2H3,(H,21,23,25)/b16-14+/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=87.5161 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.41 g/mol | logS: -3.65818 | SlogP: 2.01052 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0767571 | Sterimol/B1: 2.53851 | Sterimol/B2: 3.25131 | Sterimol/B3: 5.00333 | |||
| Sterimol/B4: 7.32958 | Sterimol/L: 18.1764 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 608.161 | Positive charged surface: 399.845 | Negative charged surface: 208.317 | Volume: 339.375 | |||
| Hydrophobic surface: 465.885 | Hydrophilic surface: 142.276 | |||||
| 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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