 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1CC(N(C(=O)C2CC2)C12CC(CCC2)C)C(=O)NC(C)c1ccccc1 |
| InChI: | InChI=1/C22H30N2O3/c1-15-7-6-12-22(13-15)24(21(26)18-10-11-18)19(14-27-22)20(25)23-16(2)17-8-4-3-5-9-17/h3-5,8-9,15-16,18-19H,6-7,10-14H2,1-2H3,(H,23,25)/t15-,16-,19-,22+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=220.812 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.493 g/mol | logS: -4.56746 | SlogP: 3.5031 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.116268 | Sterimol/B1: 2.29621 | Sterimol/B2: 4.67708 | Sterimol/B3: 5.43641 | |||
| Sterimol/B4: 6.26155 | Sterimol/L: 16.6118 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 614.941 | Positive charged surface: 415.116 | Negative charged surface: 199.825 | Volume: 370.25 | |||
| Hydrophobic surface: 518.347 | Hydrophilic surface: 96.594 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.