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


PUBCHEM-ZINC04631800

 MMsINC code: MMs03143644
Type: Neutral
Formula: C22H25ClN2O2
SMILES:   Clc1ccc(cc1)C(O)(c1ccc(cc1)C(C)(C)C)c1nccn1COC
InChI:   InChI=1/C22H25ClN2O2/c1-21(2,3)16-5-7-17(8-6-16)22(26,18-9-11-19(23)12-10-18)20-24-13-14-25(20)15-27-4/h5-14,26H,15H2,1-4H3/t22-/m0/s1

Download   format file 
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)=113.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.907 g/mol  logS: -5.62376  SlogP: 5.3  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128878  Sterimol/B1: 3.12758  Sterimol/B2: 3.86755  Sterimol/B3: 4.96551
  Sterimol/B4: 8.43873  Sterimol/L: 16.6802 
 
 Surface and Volume Properties
  Accessible surface: 646.923  Positive charged surface: 418.695  Negative charged surface: 228.229  Volume: 377.875
  Hydrophobic surface: 544.499  Hydrophilic surface: 102.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.