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


ASINEX-ZINC04413595

 MMsINC code: MMs00334364
Type: Neutral
Formula: C21H20ClFN2O2
SMILES:   Clc1cc(cc(OC)c1OCc1ccc(F)cc1)CNCc1ccncc1
InChI:   InChI=1/C21H20ClFN2O2/c1-26-20-11-17(13-25-12-15-6-8-24-9-7-15)10-19(22)21(20)27-14-16-2-4-18(23)5-3-16/h2-11,25H,12-14H2,1H3

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)=91.3017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.854 g/mol  logS: -4.53307  SlogP: 5.5507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586864  Sterimol/B1: 2.31539  Sterimol/B2: 3.76129  Sterimol/B3: 4.28267
  Sterimol/B4: 8.33365  Sterimol/L: 19.6177 
 
 Surface and Volume Properties
  Accessible surface: 673.657  Positive charged surface: 432.565  Negative charged surface: 241.092  Volume: 361.125
  Hydrophobic surface: 617.936  Hydrophilic surface: 55.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00334365
ASINEX-ZINC04413595