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


CHEMBRIDGE-ZINC02273212

 MMsINC code: MMs00705775
Type: Tautomer
Formula: C19H22ClN3
SMILES:   Clc1ccccc1-c1c(CCC)c(nc(N)c1C#N)CCCC
InChI:   InChI=1/C19H22ClN3/c1-3-5-11-17-14(8-4-2)18(15(12-21)19(22)23-17)13-9-6-7-10-16(13)20/h6-7,9-10H,3-5,8,11H2,1-2H3,(H2,22,23)

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)=57.2372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.859 g/mol  logS: -6.40699  SlogP: 5.15092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173304  Sterimol/B1: 3.46744  Sterimol/B2: 4.92045  Sterimol/B3: 5.13185
  Sterimol/B4: 6.81399  Sterimol/L: 14.8159 
 
 Surface and Volume Properties
  Accessible surface: 581.73  Positive charged surface: 348.323  Negative charged surface: 233.126  Volume: 330.875
  Hydrophobic surface: 403.466  Hydrophilic surface: 178.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   
Parent related molecule:


MMs00705774
CHEMBRIDGE-ZINC02273212