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


ASINEX-ZINC04942882

 MMsINC code: MMs00407256
Type: Neutral
Formula: C17H15ClN2O
SMILES:   Clc1ccc(cc1)-c1oc(cc1)CNCc1ccncc1
InChI:   InChI=1/C17H15ClN2O/c18-15-3-1-14(2-4-15)17-6-5-16(21-17)12-20-11-13-7-9-19-10-8-13/h1-10,20H,11-12H2

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)=54.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.773 g/mol  logS: -4.51618  SlogP: 4.8176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671512  Sterimol/B1: 3.24149  Sterimol/B2: 3.60479  Sterimol/B3: 4.37987
  Sterimol/B4: 5.86893  Sterimol/L: 17.4997 
 
 Surface and Volume Properties
  Accessible surface: 563.596  Positive charged surface: 327.929  Negative charged surface: 235.667  Volume: 285.375
  Hydrophobic surface: 513.677  Hydrophilic surface: 49.919
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00407257
ASINEX-ZINC04942882