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


IBS-ZINC01905585

MMsINC code: MMs01780450

Type: Neutral
Formula: C22H24ClN4O+
SMILES:   Clc1ccc(NCc2n3CCCCCc3[n+](n2)CC(=O)c2ccccc2)cc1
InChI:   InChI=1/C22H24ClN4O/c23-18-10-12-19(13-11-18)24-15-21-25-27(22-9-5-2-6-14-26(21)22)16-20(28)17-7-3-1-4-8-17/h1,3-4,7-8,10-13,24H,2,5-6,9,14-16H2/q+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)=109.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.914 g/mol  logS: -4.59773  SlogP: 4.84457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759935  Sterimol/B1: 2.37055  Sterimol/B2: 3.77003  Sterimol/B3: 3.87901
  Sterimol/B4: 8.78634  Sterimol/L: 20.5336 
 
 Surface and Volume Properties
  Accessible surface: 682.972  Positive charged surface: 396.226  Negative charged surface: 286.745  Volume: 380.125
  Hydrophobic surface: 609.633  Hydrophilic surface: 73.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.