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


COMGENEX-ZINC00320139

 MMsINC code: MMs01121786
Type: Neutral
Formula: C17H19ClN3+
SMILES:   Clc1cc(ccc1)-c1[nH+]c2n(C=CC=C2)c1NC(C)(C)C
InChI:   InChI=1/C17H18ClN3/c1-17(2,3)20-16-15(12-7-6-8-13(18)11-12)19-14-9-4-5-10-21(14)16/h4-11,20H,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)=52.8642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.813 g/mol  logS: -4.81015  SlogP: 4.3305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165285  Sterimol/B1: 2.1914  Sterimol/B2: 3.57048  Sterimol/B3: 4.89458
  Sterimol/B4: 8.55779  Sterimol/L: 13.6763 
 
 Surface and Volume Properties
  Accessible surface: 528.743  Positive charged surface: 314.867  Negative charged surface: 213.876  Volume: 300.625
  Hydrophobic surface: 428.815  Hydrophilic surface: 99.928
 
 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


MMs01121787
COMGENEX-ZINC00320139