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


ASINEX-ZINC04413522

 MMsINC code: MMs00334290
Type: Neutral
Formula: C22H23ClN2O2
SMILES:   Clc1cc(cc(OCC)c1OCc1ccccc1)CNCc1cccnc1
InChI:   InChI=1/C22H23ClN2O2/c1-2-26-21-12-19(15-25-14-18-9-6-10-24-13-18)11-20(23)22(21)27-16-17-7-4-3-5-8-17/h3-13,25H,2,14-16H2,1H3

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)=90.6011 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: 0.0622603  Sterimol/B1: 2.44129  Sterimol/B2: 4.16893  Sterimol/B3: 4.30385
  Sterimol/B4: 9.50175  Sterimol/L: 19.6209 
 
 Surface and Volume Properties
  Accessible surface: 688.507  Positive charged surface: 438.833  Negative charged surface: 249.674  Volume: 374.25
  Hydrophobic surface: 611.399  Hydrophilic surface: 77.108
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00334291
ASINEX-ZINC04413522