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


ASINEX-ZINC00847164

 MMsINC code: MMs00190851
Type: Neutral
Formula: C22H20N4O2
SMILES:   O1c2n(nc(c2C(C(C#N)=C1N)c1ccccc1OC)C)Cc1ccccc1
InChI:   InChI=1/C22H20N4O2/c1-14-19-20(16-10-6-7-11-18(16)27-2)17(12-23)21(24)28-22(19)26(25-14)13-15-8-4-3-5-9-15/h3-11,20H,13,24H2,1-2H3/t20-/m1/s1

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)=92.5351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.428 g/mol  logS: -5.06043  SlogP: 3.733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140579  Sterimol/B1: 2.39318  Sterimol/B2: 4.12943  Sterimol/B3: 5.04627
  Sterimol/B4: 8.39663  Sterimol/L: 15.6954 
 
 Surface and Volume Properties
  Accessible surface: 628.35  Positive charged surface: 391.134  Negative charged surface: 237.216  Volume: 360.625
  Hydrophobic surface: 490.348  Hydrophilic surface: 138.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.