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| SMILES: | O1CCCC1CNCc1c2c(n(Cc3ccc(cc3)C=C)c1C(O)=O)cc(cc2)C |
| InChI: | InChI=1/C25H28N2O3/c1-3-18-7-9-19(10-8-18)16-27-23-13-17(2)6-11-21(23)22(24(27)25(28)29)15-26-14-20-5-4-12-30-20/h3,6-11,13,20,26H,1,4-5,12,14-16H2,2H3,(H,28,29)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=92.458 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.51 g/mol | logS: -5.46514 | SlogP: 5.14062 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0664389 | Sterimol/B1: 2.38026 | Sterimol/B2: 3.56876 | Sterimol/B3: 4.0551 | |||
| Sterimol/B4: 10.2049 | Sterimol/L: 20.0524 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.795 | Positive charged surface: 465.948 | Negative charged surface: 238.921 | Volume: 407.375 | |||
| Hydrophobic surface: 565.364 | Hydrophilic surface: 143.431 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.