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


ASINEX-ZINC04413542

 MMsINC code: MMs00334306
Type: Neutral
Formula: C21H20ClFN2O2
SMILES:   Clc1cc(cc(OC)c1OCc1ccccc1F)CNCc1cccnc1
InChI:   InChI=1/C21H20ClFN2O2/c1-26-20-10-16(13-25-12-15-5-4-8-24-11-15)9-18(22)21(20)27-14-17-6-2-3-7-19(17)23/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)=90.3417 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: 0.074487  Sterimol/B1: 2.1319  Sterimol/B2: 3.07367  Sterimol/B3: 5.16679
  Sterimol/B4: 7.80117  Sterimol/L: 19.656 
 
 Surface and Volume Properties
  Accessible surface: 683.434  Positive charged surface: 436.991  Negative charged surface: 246.442  Volume: 360.375
  Hydrophobic surface: 634.524  Hydrophilic surface: 48.91
 
 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


MMs00334307
ASINEX-ZINC04413542