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


CHEMBRIDGE-ZINC04819382

 MMsINC code: MMs00791405
Type: Neutral
Formula: C22H29ClN2O4
SMILES:   Clc1cc(N2CCN(CC2)CC(O)COCc2cc(OC)c(OC)cc2)ccc1
InChI:   InChI=1/C22H29ClN2O4/c1-27-21-7-6-17(12-22(21)28-2)15-29-16-20(26)14-24-8-10-25(11-9-24)19-5-3-4-18(23)13-19/h3-7,12-13,20,26H,8-11,14-16H2,1-2H3/t20-/m1/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)=191.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.937 g/mol  logS: -3.90207  SlogP: 3.3233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652244  Sterimol/B1: 2.26256  Sterimol/B2: 4.50761  Sterimol/B3: 5.13655
  Sterimol/B4: 6.85374  Sterimol/L: 22.0588 
 
 Surface and Volume Properties
  Accessible surface: 758.639  Positive charged surface: 539.854  Negative charged surface: 218.785  Volume: 405.625
  Hydrophobic surface: 673.38  Hydrophilic surface: 85.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00791406
CHEMBRIDGE-ZINC04819382