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


PUBCHEM-ZINC06761914

 MMsINC code: MMs03855240
Type: Neutral
Formula: C22H27ClN2O3
SMILES:   Clc1ccccc1CNC(=O)C1CCN(CC1)Cc1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H27ClN2O3/c1-27-20-8-7-16(13-21(20)28-2)15-25-11-9-17(10-12-25)22(26)24-14-18-5-3-4-6-19(18)23/h3-8,13,17H,9-12,14-15H2,1-2H3,(H,24,26)

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)=80.9783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.922 g/mol  logS: -4.34071  SlogP: 4.4184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962823  Sterimol/B1: 2.30606  Sterimol/B2: 3.34035  Sterimol/B3: 6.83647
  Sterimol/B4: 7.55546  Sterimol/L: 18.6706 
 
 Surface and Volume Properties
  Accessible surface: 696.471  Positive charged surface: 491.274  Negative charged surface: 205.197  Volume: 387.125
  Hydrophobic surface: 629.692  Hydrophilic surface: 66.779
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03855241
PUBCHEM-ZINC06761914