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| SMILES: | O1CCCC1CNC(=O)C1=NN(C(=O)c2c1cccc2)c1cc(OC)ccc1 |
| InChI: | InChI=1/C21H21N3O4/c1-27-15-7-4-6-14(12-15)24-21(26)18-10-3-2-9-17(18)19(23-24)20(25)22-13-16-8-5-11-28-16/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,22,25)/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=137.175 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.416 g/mol | logS: -4.82729 | SlogP: 2.3549 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0474188 | Sterimol/B1: 2.25 | Sterimol/B2: 2.32437 | Sterimol/B3: 4.32126 | |||
| Sterimol/B4: 11.5164 | Sterimol/L: 16.6801 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.011 | Positive charged surface: 449.522 | Negative charged surface: 202.489 | Volume: 355.125 | |||
| Hydrophobic surface: 558.238 | Hydrophilic surface: 93.773 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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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Ions/Tautomers related molecules: no related molecules available.