 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1cccc1C(=O)NCC(=O)NCCCN1CCCCC1CC |
| InChI: | InChI=1/C17H27N3O2S/c1-2-14-7-3-4-10-20(14)11-6-9-18-16(21)13-19-17(22)15-8-5-12-23-15/h5,8,12,14H,2-4,6-7,9-11,13H2,1H3,(H,18,21)(H,19,22)/t14-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=37.6331 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 337.488 g/mol | logS: -2.89304 | SlogP: 2.2487 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.02001 | Sterimol/B1: 2.47098 | Sterimol/B2: 2.828 | Sterimol/B3: 3.5165 | |||
| Sterimol/B4: 7.54704 | Sterimol/L: 20.7251 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.794 | Positive charged surface: 433.399 | Negative charged surface: 214.396 | Volume: 335.875 | |||
| Hydrophobic surface: 521.172 | Hydrophilic surface: 126.622 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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
