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


PUBCHEM-ZINC06044964

 MMsINC code: MMs03511428
Type: Neutral
Formula: C16H20N4
SMILES:   n1cccc(C)c1C(N1CCNCC1)c1ncccc1
InChI:   InChI=1/C16H20N4/c1-13-5-4-8-19-15(13)16(14-6-2-3-7-18-14)20-11-9-17-10-12-20/h2-8,16-17H,9-12H2,1H3/t16-/m1/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)=115.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.364 g/mol  logS: -0.89004  SlogP: 1.87512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306116  Sterimol/B1: 1.969  Sterimol/B2: 3.51525  Sterimol/B3: 6.68917
  Sterimol/B4: 7.73539  Sterimol/L: 11.4164 
 
 Surface and Volume Properties
  Accessible surface: 505.141  Positive charged surface: 382.182  Negative charged surface: 122.959  Volume: 276.875
  Hydrophobic surface: 465.271  Hydrophilic surface: 39.87
 
 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


MMs03511429
PUBCHEM-ZINC06044964