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


IBS-ZINC04039892

 MMsINC code: MMs01876685
Type: Neutral
Formula: C20H20N2O3
SMILES:   O(C)c1ccccc1-c1cn[nH]c1-c1ccc(OCC(C)=C)cc1O
InChI:   InChI=1/C20H20N2O3/c1-13(2)12-25-14-8-9-16(18(23)10-14)20-17(11-21-22-20)15-6-4-5-7-19(15)24-3/h4-11,23H,1,12H2,2-3H3,(H,21,22)

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)=104.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -4.89447  SlogP: 4.4128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167291  Sterimol/B1: 4.2015  Sterimol/B2: 4.71993  Sterimol/B3: 4.85525
  Sterimol/B4: 5.72417  Sterimol/L: 15.5017 
 
 Surface and Volume Properties
  Accessible surface: 594.062  Positive charged surface: 410.013  Negative charged surface: 184.048  Volume: 331.375
  Hydrophobic surface: 455.226  Hydrophilic surface: 138.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.