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


CHEMDIV-ZINC03911560

 MMsINC code: MMs00920937
Type: Neutral
Formula: C23H21N4+
SMILES:   [nH+]1c2n(c(Nc3ccccc3C)c1-c1c3c([nH]c1)cccc3)C(=CC=C2)C
InChI:   InChI=1/C23H20N4/c1-15-8-3-5-11-19(15)25-23-22(26-21-13-7-9-16(2)27(21)23)18-14-24-20-12-6-4-10-17(18)20/h3-14,24-25H,1-2H3/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)=73.4795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.449 g/mol  logS: -5.67462  SlogP: 5.39012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171067  Sterimol/B1: 1.969  Sterimol/B2: 3.43519  Sterimol/B3: 6.85254
  Sterimol/B4: 9.90822  Sterimol/L: 14.0714 
 
 Surface and Volume Properties
  Accessible surface: 605.557  Positive charged surface: 361.632  Negative charged surface: 239.107  Volume: 359.125
  Hydrophobic surface: 527.821  Hydrophilic surface: 77.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00920938
CHEMDIV-ZINC03911560