logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ASINEX-ZINC04971253

 MMsINC code: MMs00418908
Type: Neutral
Formula: C22H26FN3O2S
SMILES:   s1c2cc(n(c2cc1)C)C(=O)N(Cc1ccc(F)cc1)CCCN1CCOCC1
InChI:   InChI=1/C22H26FN3O2S/c1-24-19-7-14-29-21(19)15-20(24)22(27)26(16-17-3-5-18(23)6-4-17)9-2-8-25-10-12-28-13-11-25/h3-7,14-15H,2,8-13,16H2,1H3

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=123.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.533 g/mol  logS: -3.83842  SlogP: 4.3692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971898  Sterimol/B1: 2.28968  Sterimol/B2: 2.46913  Sterimol/B3: 5.56122
  Sterimol/B4: 10.505  Sterimol/L: 17.6919 
 
 Surface and Volume Properties
  Accessible surface: 688.984  Positive charged surface: 455.549  Negative charged surface: 233.435  Volume: 391
  Hydrophobic surface: 645.489  Hydrophilic surface: 43.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00418909
ASINEX-ZINC04971253