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


ENAMINE-ZINC03194024

 MMsINC code: MMs01302263
Type: Neutral
Formula: C22H19ClN4O
SMILES:   Clc1nc2n(nc(c2cc1\C=N\c1ccc(OCC)cc1)C)-c1ccccc1
InChI:   InChI=1/C22H19ClN4O/c1-3-28-19-11-9-17(10-12-19)24-14-16-13-20-15(2)26-27(22(20)25-21(16)23)18-7-5-4-6-8-18/h4-14H,3H2,1-2H3/b24-14+

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)=124.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.874 g/mol  logS: -7.02566  SlogP: 5.53162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182705  Sterimol/B1: 2.78362  Sterimol/B2: 3.52519  Sterimol/B3: 4.93108
  Sterimol/B4: 6.02654  Sterimol/L: 21.5491 
 
 Surface and Volume Properties
  Accessible surface: 684.149  Positive charged surface: 387.973  Negative charged surface: 291.254  Volume: 371.5
  Hydrophobic surface: 616.95  Hydrophilic surface: 67.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.