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


CHEMBRIDGE-ZINC02823488

 MMsINC code: MMs00719992
Type: Neutral
Formula: C20H27NO3
SMILES:   O(CCC)c1ccc(OCCOCCNCc2ccccc2)cc1
InChI:   InChI=1/C20H27NO3/c1-2-13-23-19-8-10-20(11-9-19)24-16-15-22-14-12-21-17-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3

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)=75.3877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.44 g/mol  logS: -3.6921  SlogP: 3.927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520675  Sterimol/B1: 3.06474  Sterimol/B2: 4.20122  Sterimol/B3: 5.01157
  Sterimol/B4: 7.62591  Sterimol/L: 19.7123 
 
 Surface and Volume Properties
  Accessible surface: 697.66  Positive charged surface: 497.202  Negative charged surface: 200.457  Volume: 348.625
  Hydrophobic surface: 643.558  Hydrophilic surface: 54.102
 
 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


MMs00719993
CHEMBRIDGE-ZINC02823488