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


KEYORGANICS-ZINC01383362

 MMsINC code: MMs02094635
Type: Neutral
Formula: C22H21ClN3+
SMILES:   Clc1ncc(cc1)-c1[nH+]c2cc(C)c(cc2n1Cc1ccc(cc1)C)C
InChI:   InChI=1/C22H20ClN3/c1-14-4-6-17(7-5-14)13-26-20-11-16(3)15(2)10-19(20)25-22(26)18-8-9-21(23)24-12-18/h4-12H,13H2,1-3H3/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)=67.0598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.884 g/mol  logS: -7.33693  SlogP: 5.41076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125776  Sterimol/B1: 2.36966  Sterimol/B2: 2.46456  Sterimol/B3: 4.91631
  Sterimol/B4: 9.34689  Sterimol/L: 15.3307 
 
 Surface and Volume Properties
  Accessible surface: 621.106  Positive charged surface: 361.127  Negative charged surface: 259.978  Volume: 358.875
  Hydrophobic surface: 559.418  Hydrophilic surface: 61.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02094636
KEYORGANICS-ZINC01383362