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


PUBCHEM-ZINC03722681

 MMsINC code: MMs03056785
Type: Neutral
Formula: C22H19Cl2NO
SMILES:   Clc1cc(Cl)ccc1C1NCCc2c1ccc(OCc1ccccc1)c2
InChI:   InChI=1/C22H19Cl2NO/c23-17-6-8-20(21(24)13-17)22-19-9-7-18(12-16(19)10-11-25-22)26-14-15-4-2-1-3-5-15/h1-9,12-13,22,25H,10-11,14H2/t22-/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)=101.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.306 g/mol  logS: -6.36401  SlogP: 6.16937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801898  Sterimol/B1: 3.55245  Sterimol/B2: 5.2378  Sterimol/B3: 5.81798
  Sterimol/B4: 6.14252  Sterimol/L: 17.3923 
 
 Surface and Volume Properties
  Accessible surface: 635.339  Positive charged surface: 319.259  Negative charged surface: 316.079  Volume: 356.625
  Hydrophobic surface: 610.641  Hydrophilic surface: 24.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03056786
PUBCHEM-ZINC03722681