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


PUBCHEM-ZINC06161358

 MMsINC code: MMs03572663
Type: Neutral
Formula: C20H22N4
SMILES:   [nH]1ncc(CN2CCN(CC2)c2ccccc2)c1-c1ccccc1
InChI:   InChI=1/C20H22N4/c1-3-7-17(8-4-1)20-18(15-21-22-20)16-23-11-13-24(14-12-23)19-9-5-2-6-10-19/h1-10,15H,11-14,16H2,(H,21,22)

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)=145.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.424 g/mol  logS: -3.95814  SlogP: 3.6653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143396  Sterimol/B1: 2.55844  Sterimol/B2: 3.86887  Sterimol/B3: 4.28207
  Sterimol/B4: 8.79816  Sterimol/L: 14.3455 
 
 Surface and Volume Properties
  Accessible surface: 566.456  Positive charged surface: 386.585  Negative charged surface: 179.872  Volume: 325.625
  Hydrophobic surface: 488.498  Hydrophilic surface: 77.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03572664
PUBCHEM-ZINC06161358