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


PUBCHEM-ZINC06045933

 MMsINC code: MMs03512489
Type: Neutral
Formula: C16H20N4
SMILES:   n1ccccc1CC(N1CCNCC1)c1ccncc1
InChI:   InChI=1/C16H20N4/c1-2-6-19-15(3-1)13-16(14-4-7-17-8-5-14)20-11-9-18-10-12-20/h1-8,16,18H,9-13H2/t16-/m0/s1

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)=104.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.364 g/mol  logS: -0.63812  SlogP: 1.76107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27743  Sterimol/B1: 3.01718  Sterimol/B2: 3.63859  Sterimol/B3: 4.69805
  Sterimol/B4: 6.05595  Sterimol/L: 13.3556 
 
 Surface and Volume Properties
  Accessible surface: 499.289  Positive charged surface: 401.403  Negative charged surface: 97.8859  Volume: 274.75
  Hydrophobic surface: 444.636  Hydrophilic surface: 54.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03512490
PUBCHEM-ZINC06045933