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


ENAMINE-ZINC03456238

 MMsINC code: MMs01454157
Type: Neutral
Formula: C22H21ClN+
SMILES:   Clc1ccc(cc1)C([NH+]1CCc2c(C1)cccc2)c1ccccc1
InChI:   InChI=1/C22H20ClN/c23-21-12-10-19(11-13-21)22(18-7-2-1-3-8-18)24-15-14-17-6-4-5-9-20(17)16-24/h1-13,22H,14-16H2/p+1/t22-/m0/s1

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)=70.5531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.87 g/mol  logS: -5.6859  SlogP: 4.43247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141143  Sterimol/B1: 2.49508  Sterimol/B2: 3.50299  Sterimol/B3: 4.29341
  Sterimol/B4: 10.0231  Sterimol/L: 15.4854 
 
 Surface and Volume Properties
  Accessible surface: 590.805  Positive charged surface: 319.638  Negative charged surface: 271.167  Volume: 341.875
  Hydrophobic surface: 582.011  Hydrophilic surface: 8.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01454158
ENAMINE-ZINC03456238