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


PUBCHEM-ZINC05132162

 MMsINC code: MMs03207124
Type: Neutral
Formula: C18H18N2O
SMILES:   O=C\C=C(\C=C\C=C(\C=C/c1cc(ccc1)C1N=N1)/C)/C
InChI:   InChI=1/C18H18N2O/c1-14(5-3-6-15(2)11-12-21)9-10-16-7-4-8-17(13-16)18-19-20-18/h3-13,18H,1-2H3/b6-3+,10-9-,14-5+,15-11-

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)=105.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.355 g/mol  logS: -5.99832  SlogP: 4.9074  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.165138  Sterimol/B1: 3.31811  Sterimol/B2: 4.17469  Sterimol/B3: 5.36386
  Sterimol/B4: 5.9402  Sterimol/L: 12.8736 
 
 Surface and Volume Properties
  Accessible surface: 541.757  Positive charged surface: 285.984  Negative charged surface: 255.774  Volume: 290.625
  Hydrophobic surface: 395.088  Hydrophilic surface: 146.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.