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


IBS-ZINC01455311

 MMsINC code: MMs01769238
Type: Neutral
Formula: C22H21N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(Nc1ccc(cc1)C(C)C)=CC(C)=C2C#N
InChI:   InChI=1/C22H20N4/c1-14(2)16-8-10-17(11-9-16)24-21-12-15(3)18(13-23)22-25-19-6-4-5-7-20(19)26(21)22/h4-12,14,24H,1-3H3/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)=60.5098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.438 g/mol  logS: -6.57409  SlogP: 4.79998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492631  Sterimol/B1: 2.14486  Sterimol/B2: 3.68678  Sterimol/B3: 3.75167
  Sterimol/B4: 10.3597  Sterimol/L: 16.3868 
 
 Surface and Volume Properties
  Accessible surface: 623.982  Positive charged surface: 383.957  Negative charged surface: 240.025  Volume: 351.5
  Hydrophobic surface: 464.612  Hydrophilic surface: 159.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs01769239
IBS-ZINC01455311