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


ENAMINE-ZINC05695112

 MMsINC code: MMs01634593
Type: Neutral
Formula: C23H19N6+
SMILES:   [nH+]1c2c([nH]c1N\N=C\c1cn(nc1-c1ccccc1)-c1ccccc1)cccc2
InChI:   InChI=1/C23H18N6/c1-3-9-17(10-4-1)22-18(16-29(28-22)19-11-5-2-6-12-19)15-24-27-23-25-20-13-7-8-14-21(20)26-23/h1-16H,(H2,25,26,27)/p+1/b24-15+

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)=65.3228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.447 g/mol  logS: -6.55305  SlogP: 4.2807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226414  Sterimol/B1: 2.19642  Sterimol/B2: 3.6154  Sterimol/B3: 3.67636
  Sterimol/B4: 7.75931  Sterimol/L: 20.4226 
 
 Surface and Volume Properties
  Accessible surface: 649.63  Positive charged surface: 389.881  Negative charged surface: 259.749  Volume: 373.75
  Hydrophobic surface: 521.203  Hydrophilic surface: 128.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01634594
ENAMINE-ZINC05695112