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


CHEMDIV-ZINC04678731

 MMsINC code: MMs00941791
Type: Neutral
Formula: C19H21ClN3+
SMILES:   Clc1ccc(cc1)CNc1[nH+]cc(n1C)-c1cc(C)c(cc1)C
InChI:   InChI=1/C19H20ClN3/c1-13-4-7-16(10-14(13)2)18-12-22-19(23(18)3)21-11-15-5-8-17(20)9-6-15/h4-10,12H,11H2,1-3H3,(H,21,22)/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)=27.4481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.851 g/mol  logS: -6.10213  SlogP: 5.01414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513495  Sterimol/B1: 2.978  Sterimol/B2: 3.54934  Sterimol/B3: 3.69296
  Sterimol/B4: 5.20841  Sterimol/L: 19.5449 
 
 Surface and Volume Properties
  Accessible surface: 615.87  Positive charged surface: 390.247  Negative charged surface: 225.622  Volume: 332.25
  Hydrophobic surface: 532.838  Hydrophilic surface: 83.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00941792
CHEMDIV-ZINC04678731