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


PUBCHEM-ZINC06025720

 MMsINC code: MMs03500720
Type: Neutral
Formula: C16H18N2
SMILES:   [nH]1nc-2c(Cc3c-2cccc3)c1C1CCCCC1
InChI:   InChI=1/C16H18N2/c1-2-6-11(7-3-1)15-14-10-12-8-4-5-9-13(12)16(14)18-17-15/h4-5,8-9,11H,1-3,6-7,10H2,(H,17,18)

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)=70.1499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.334 g/mol  logS: -4.53408  SlogP: 4.02857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704625  Sterimol/B1: 3.19397  Sterimol/B2: 3.6232  Sterimol/B3: 3.62536
  Sterimol/B4: 5.14198  Sterimol/L: 15.0392 
 
 Surface and Volume Properties
  Accessible surface: 479.156  Positive charged surface: 329.667  Negative charged surface: 149.489  Volume: 248.5
  Hydrophobic surface: 418.623  Hydrophilic surface: 60.533
 
 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.