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


PUBCHEM-ZINC03688179

 MMsINC code: MMs03042546
Type: Neutral
Formula: C22H20N4
SMILES:   [nH]1c2c(cc(cc2)C#N)c(CCCCN)c1-c1c2ncccc2ccc1
InChI:   InChI=1/C22H20N4/c23-11-2-1-7-17-19-13-15(14-24)9-10-20(19)26-22(17)18-8-3-5-16-6-4-12-25-21(16)18/h3-6,8-10,12-13,26H,1-2,7,11,23H2

Download   format file 
Drug Similarity  |  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)=71.2791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.43 g/mol  logS: -5.13936  SlogP: 4.53615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2352  Sterimol/B1: 2.50141  Sterimol/B2: 3.73259  Sterimol/B3: 7.3736
  Sterimol/B4: 8.96118  Sterimol/L: 15.7499 
 
 Surface and Volume Properties
  Accessible surface: 621.117  Positive charged surface: 402.579  Negative charged surface: 209.6  Volume: 348.75
  Hydrophobic surface: 448.585  Hydrophilic surface: 172.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03042547
PUBCHEM-ZINC03688179