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


ASINEX-ZINC04999714

 MMsINC code: MMs00428703
Type: Neutral
Formula: C22H23ClN2O2
SMILES:   Clc1cc(cc(OC)c1OCc1cccnc1)CNC(C)c1ccccc1
InChI:   InChI=1/C22H23ClN2O2/c1-16(19-8-4-3-5-9-19)25-14-18-11-20(23)22(21(12-18)26-2)27-15-17-7-6-10-24-13-17/h3-13,16,25H,14-15H2,1-2H3/t16-/m0/s1

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)=96.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.891 g/mol  logS: -4.5653  SlogP: 5.8017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602772  Sterimol/B1: 3.30466  Sterimol/B2: 3.39028  Sterimol/B3: 5.08013
  Sterimol/B4: 6.87354  Sterimol/L: 20.0497 
 
 Surface and Volume Properties
  Accessible surface: 689.996  Positive charged surface: 445.733  Negative charged surface: 244.263  Volume: 374.75
  Hydrophobic surface: 625.456  Hydrophilic surface: 64.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:  
   

Ions/Tautomers related molecules


MMs00428704
ASINEX-ZINC04999714