 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S=C(NCCc1ccccc1)N1CC(CCC1)c1[nH]c2cc(C)c(cc2n1)C |
| InChI: | InChI=1/C23H28N4S/c1-16-13-20-21(14-17(16)2)26-22(25-20)19-9-6-12-27(15-19)23(28)24-11-10-18-7-4-3-5-8-18/h3-5,7-8,13-14,19H,6,9-12,15H2,1-2H3,(H,24,28)(H,25,26)/t19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=81.5037 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.571 g/mol | logS: -6.23696 | SlogP: 4.47631 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0485608 | Sterimol/B1: 2.44436 | Sterimol/B2: 2.9471 | Sterimol/B3: 5.54325 | |||
| Sterimol/B4: 6.70621 | Sterimol/L: 21.7303 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.776 | Positive charged surface: 445.423 | Negative charged surface: 267.353 | Volume: 395.25 | |||
| Hydrophobic surface: 610.358 | Hydrophilic surface: 102.418 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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 | ||||
|
