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


PUBCHEM-ZINC03688179

 MMsINC code: MMs03042547
Type: Ionized
Formula: C22H21N4+
SMILES:   [NH3+]CCCCc1c2cc(ccc2[nH]c1-c1c2ncccc2ccc1)C#N
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/p+1

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)=64.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.438 g/mol  logS: -5.11497  SlogP: 3.81935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216986  Sterimol/B1: 2.54134  Sterimol/B2: 3.67367  Sterimol/B3: 7.50546
  Sterimol/B4: 9.17187  Sterimol/L: 16.0141 
 
 Surface and Volume Properties
  Accessible surface: 641.296  Positive charged surface: 431.967  Negative charged surface: 199.668  Volume: 352.375
  Hydrophobic surface: 450.772  Hydrophilic surface: 190.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03042546
PUBCHEM-ZINC03688179