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| SMILES: | O1CCCC1CNC(=O)c1cc2c(n(Cc3cc(ccc3)C)c(C)c2C)cc1 |
| InChI: | InChI=1/C24H28N2O2/c1-16-6-4-7-19(12-16)15-26-18(3)17(2)22-13-20(9-10-23(22)26)24(27)25-14-21-8-5-11-28-21/h4,6-7,9-10,12-13,21H,5,8,11,14-15H2,1-3H3,(H,25,27)/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=87.4041 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.5 g/mol | logS: -5.12562 | SlogP: 4.79006 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0443091 | Sterimol/B1: 2.44799 | Sterimol/B2: 3.65392 | Sterimol/B3: 5.35516 | |||
| Sterimol/B4: 8.32679 | Sterimol/L: 19.4322 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.498 | Positive charged surface: 449.36 | Negative charged surface: 232.77 | Volume: 390.875 | |||
| Hydrophobic surface: 620.876 | Hydrophilic surface: 66.622 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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.