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


ENAMINE-ZINC05988082

 MMsINC code: MMs01649631
Type: Neutral
Formula: C20H20ClN3O2
SMILES:   Clc1cc(ccc1)\C=C(/C(=O)NCCCOC)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H20ClN3O2/c1-26-11-5-10-22-20(25)16(13-14-6-4-7-15(21)12-14)19-23-17-8-2-3-9-18(17)24-19/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,22,25)(H,23,24)/b16-13+

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)=69.5512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.852 g/mol  logS: -5.14454  SlogP: 3.9096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518115  Sterimol/B1: 3.99489  Sterimol/B2: 4.0477  Sterimol/B3: 5.59432
  Sterimol/B4: 6.39075  Sterimol/L: 17.9224 
 
 Surface and Volume Properties
  Accessible surface: 641.717  Positive charged surface: 400.364  Negative charged surface: 241.353  Volume: 348.5
  Hydrophobic surface: 563.13  Hydrophilic surface: 78.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.