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


PUBCHEM-ZINC05834024

 MMsINC code: MMs03406983
Type: Neutral
Formula: C20H20N4O
SMILES:   o1c(ccc1-c1ccc(cc1)/C(=N\C)/N)-c1ccc(cc1)/C(=N/C)/N
InChI:   InChI=1/C20H20N4O/c1-23-19(21)15-7-3-13(4-8-15)17-11-12-18(25-17)14-5-9-16(10-6-14)20(22)24-2/h3-12H,1-2H3,(H2,21,23)(H2,22,24)

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)=80.0602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.407 g/mol  logS: -6.46767  SlogP: 3.2838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00215186  Sterimol/B1: 2.37441  Sterimol/B2: 2.37732  Sterimol/B3: 3.68246
  Sterimol/B4: 5.12277  Sterimol/L: 22.0861 
 
 Surface and Volume Properties
  Accessible surface: 624.558  Positive charged surface: 421.086  Negative charged surface: 203.472  Volume: 334.375
  Hydrophobic surface: 503.224  Hydrophilic surface: 121.334
 
 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.