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| SMILES: | O1CCCC1CNCc1c2c(n(Cc3ccccc3)c1C(O)=O)cc(OC)cc2 |
| InChI: | InChI=1/C23H26N2O4/c1-28-17-9-10-19-20(14-24-13-18-8-5-11-29-18)22(23(26)27)25(21(19)12-17)15-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,18,24H,5,8,11,13-15H2,1H3,(H,26,27)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=89.1625 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.471 g/mol | logS: -3.94491 | SlogP: 4.1978 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0651179 | Sterimol/B1: 2.15493 | Sterimol/B2: 3.51512 | Sterimol/B3: 3.73342 | |||
| Sterimol/B4: 11.417 | Sterimol/L: 17.7862 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.696 | Positive charged surface: 484.9 | Negative charged surface: 197.667 | Volume: 386.75 | |||
| Hydrophobic surface: 569.988 | Hydrophilic surface: 117.708 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.