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


ASINEX-ZINC00417139

 MMsINC code: MMs00131883
Type: Neutral
Formula: C19H23ClN3+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2n(c1NCCC(C)C)C(=CC=C2)C
InChI:   InChI=1/C19H22ClN3/c1-13(2)11-12-21-19-18(15-7-9-16(20)10-8-15)22-17-6-4-5-14(3)23(17)19/h4-10,13,21H,11-12H2,1-3H3/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)=45.6535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.867 g/mol  logS: -5.6941  SlogP: 4.9682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133543  Sterimol/B1: 2.86927  Sterimol/B2: 3.1458  Sterimol/B3: 4.42811
  Sterimol/B4: 8.21771  Sterimol/L: 14.3636 
 
 Surface and Volume Properties
  Accessible surface: 570.899  Positive charged surface: 360.658  Negative charged surface: 210.242  Volume: 335.5
  Hydrophobic surface: 481.989  Hydrophilic surface: 88.91
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00131884
ASINEX-ZINC00417139