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


PUBCHEM-ZINC05411982

 MMsINC code: MMs03260637
Type: Neutral
Formula: C18H20N2O2
SMILES:   Oc1ccccc1/C(=N\CC\N=C(/C)\c1ccccc1O)/C
InChI:   InChI=1/C18H20N2O2/c1-13(15-7-3-5-9-17(15)21)19-11-12-20-14(2)16-8-4-6-10-18(16)22/h3-10,21-22H,11-12H2,1-2H3/b19-13-,20-14-

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)=112.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.37 g/mol  logS: -3.2694  SlogP: 3.416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.466957  Sterimol/B1: 2.56359  Sterimol/B2: 3.89967  Sterimol/B3: 5.48186
  Sterimol/B4: 7.02673  Sterimol/L: 11.7477 
 
 Surface and Volume Properties
  Accessible surface: 511.713  Positive charged surface: 327.219  Negative charged surface: 184.494  Volume: 303.25
  Hydrophobic surface: 452.357  Hydrophilic surface: 59.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03260638
PUBCHEM-ZINC05411982