 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1CCCC1CN1Cc2c(c(ccc2)C(=O)Nc2cc(ccc2)CC)C1=O |
| InChI: | InChI=1/C22H24N2O3/c1-2-15-6-3-8-17(12-15)23-21(25)19-10-4-7-16-13-24(22(26)20(16)19)14-18-9-5-11-27-18/h3-4,6-8,10,12,18H,2,5,9,11,13-14H2,1H3,(H,23,25)/t18-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=105.148 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.445 g/mol | logS: -5.20157 | SlogP: 3.90247 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0479519 | Sterimol/B1: 3.57944 | Sterimol/B2: 4.21409 | Sterimol/B3: 4.68306 | |||
| Sterimol/B4: 7.19866 | Sterimol/L: 18.619 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.721 | Positive charged surface: 462.777 | Negative charged surface: 194.944 | Volume: 361.5 | |||
| Hydrophobic surface: 574.217 | Hydrophilic surface: 83.504 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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.