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


IBS-ZINC02446119

MMsINC code: MMs01867001

Type: Neutral
Formula: C23H19ClN5+
SMILES:   Clc1cccc(Nc2[n+]3c([nH]c2-c2cc4nccnc4cc2)c(ccc3)C)c1C
InChI:   InChI=1/C23H18ClN5/c1-14-5-4-12-29-22(14)28-21(16-8-9-19-20(13-16)26-11-10-25-19)23(29)27-18-7-3-6-17(24)15(18)2/h3-13H,1-2H3,(H,26,27)/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)=134.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.893 g/mol  logS: -6.26409  SlogP: 5.37744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979217  Sterimol/B1: 2.20796  Sterimol/B2: 3.47457  Sterimol/B3: 4.36203
  Sterimol/B4: 12.7075  Sterimol/L: 15.6868 
 
 Surface and Volume Properties
  Accessible surface: 642.063  Positive charged surface: 390.112  Negative charged surface: 251.951  Volume: 374.875
  Hydrophobic surface: 552.331  Hydrophilic surface: 89.732
 
 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: 1  Oprea's lead like rule: 0

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.