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


NCID-ZINC04962737

 MMsINC code: MMs02419406
Type: Neutral
Formula: C18H16N2
SMILES:   [nH]1nc-2c(CCCc3c-2cccc3)c1-c1ccccc1
InChI:   InChI=1/C18H16N2/c1-2-8-14(9-3-1)17-16-12-6-10-13-7-4-5-11-15(13)18(16)20-19-17/h1-5,7-9,11H,6,10,12H2,(H,19,20)

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)=76.0728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.34 g/mol  logS: -5.65885  SlogP: 4.23234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537263  Sterimol/B1: 2.77024  Sterimol/B2: 3.62671  Sterimol/B3: 3.80079
  Sterimol/B4: 4.69021  Sterimol/L: 15.0541 
 
 Surface and Volume Properties
  Accessible surface: 483.697  Positive charged surface: 285.724  Negative charged surface: 197.973  Volume: 267.75
  Hydrophobic surface: 424.659  Hydrophilic surface: 59.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.