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


ASINEX-ZINC04999721

 MMsINC code: MMs00428717
Type: Neutral
Formula: C17H19ClN2O2
SMILES:   Clc1cc(cc(OC)c1OCc1cccnc1)CNCC=C
InChI:   InChI=1/C17H19ClN2O2/c1-3-6-19-11-14-8-15(18)17(16(9-14)21-2)22-12-13-5-4-7-20-10-13/h3-5,7-10,19H,1,6,11-12H2,2H3

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)=75.1183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.804 g/mol  logS: -2.96642  SlogP: 4.131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383524  Sterimol/B1: 2.31195  Sterimol/B2: 3.15699  Sterimol/B3: 3.66978
  Sterimol/B4: 8.36941  Sterimol/L: 18.8774 
 
 Surface and Volume Properties
  Accessible surface: 599.3  Positive charged surface: 403.625  Negative charged surface: 195.675  Volume: 311.875
  Hydrophobic surface: 486.249  Hydrophilic surface: 113.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00428718
ASINEX-ZINC04999721