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


PUBCHEM-ZINC04819136

 MMsINC code: MMs03174856
Type: Neutral
Formula: C16H16N2O
SMILES:   O=C(\C=C(\Nc1ccc(cc1)C)/C)c1cccnc1
InChI:   InChI=1/C16H16N2O/c1-12-5-7-15(8-6-12)18-13(2)10-16(19)14-4-3-9-17-11-14/h3-11,18H,1-2H3/b13-10-

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)=97.6135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.317 g/mol  logS: -3.0751  SlogP: 3.58862  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0719147  Sterimol/B1: 2.60175  Sterimol/B2: 3.16499  Sterimol/B3: 4.8285
  Sterimol/B4: 6.12209  Sterimol/L: 16.2973 
 
 Surface and Volume Properties
  Accessible surface: 507.716  Positive charged surface: 318.115  Negative charged surface: 189.601  Volume: 259.125
  Hydrophobic surface: 453.687  Hydrophilic surface: 54.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03174857
PUBCHEM-ZINC04819136