 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1c2c(CCC2)c(C(=O)Nc2ccccc2OCC)c1NCc1ncccc1 |
| InChI: | InChI=1/C22H23N3O2S/c1-2-27-18-11-4-3-10-17(18)25-21(26)20-16-9-7-12-19(16)28-22(20)24-14-15-8-5-6-13-23-15/h3-6,8,10-11,13,24H,2,7,9,12,14H2,1H3,(H,25,26) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=123.522 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.511 g/mol | logS: -4.7302 | SlogP: 5.16124 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.171404 | Sterimol/B1: 2.28229 | Sterimol/B2: 4.82484 | Sterimol/B3: 7.09611 | |||
| Sterimol/B4: 9.07412 | Sterimol/L: 15.5559 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 714.271 | Positive charged surface: 477.792 | Negative charged surface: 236.479 | Volume: 378.375 | |||
| Hydrophobic surface: 634.543 | Hydrophilic surface: 79.728 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.