 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1N(CCCOCC)C(c2c1cccc2)C(=O)NC1CCC(CC1)C |
| InChI: | InChI=1/C21H30N2O3/c1-3-26-14-6-13-23-19(17-7-4-5-8-18(17)21(23)25)20(24)22-16-11-9-15(2)10-12-16/h4-5,7-8,15-16,19H,3,6,9-14H2,1-2H3,(H,22,24)/t15-,16+,19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=68.5093 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.482 g/mol | logS: -4.37797 | SlogP: 3.4005 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.113124 | Sterimol/B1: 2.44287 | Sterimol/B2: 4.4283 | Sterimol/B3: 5.05341 | |||
| Sterimol/B4: 10.1902 | Sterimol/L: 15.447 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.061 | Positive charged surface: 467.159 | Negative charged surface: 204.902 | Volume: 368.5 | |||
| Hydrophobic surface: 560.712 | Hydrophilic surface: 111.349 | |||||
| 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.