 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| 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-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=87.061 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: 0.0497537 | Sterimol/B1: 2.491 | Sterimol/B2: 3.95262 | Sterimol/B3: 5.14103 | |||
| Sterimol/B4: 7.92946 | Sterimol/L: 19.9298 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 683.27 | Positive charged surface: 447.349 | Negative charged surface: 230.552 | Volume: 389.5 | |||
| Hydrophobic surface: 617.756 | Hydrophilic surface: 65.514 | |||||
| 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.