 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1cccc1C(N1CCCC1)C(NC(=O)C1CCC(CC1)C(C)(C)C)C |
| InChI: | InChI=1/C22H36N2OS/c1-16(20(19-8-7-15-26-19)24-13-5-6-14-24)23-21(25)17-9-11-18(12-10-17)22(2,3)4/h7-8,15-18,20H,5-6,9-14H2,1-4H3,(H,23,25)/t16-,17-,18-,20-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=81.9816 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.609 g/mol | logS: -6.03056 | SlogP: 5.3377 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.14965 | Sterimol/B1: 2.56676 | Sterimol/B2: 2.86288 | Sterimol/B3: 7.14963 | |||
| Sterimol/B4: 7.80251 | Sterimol/L: 15.7214 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.181 | Positive charged surface: 457.086 | Negative charged surface: 195.095 | Volume: 396.25 | |||
| Hydrophobic surface: 565.598 | Hydrophilic surface: 86.583 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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
