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


ENAMINE-ZINC05446941

 MMsINC code: MMs01615054
Type: Neutral
Formula: C19H18N4
SMILES:   n1nc(NN=C2CCCC2)c2c(cccc2)c1-c1ccccc1
InChI:   InChI=1/C19H18N4/c1-2-8-14(9-3-1)18-16-12-6-7-13-17(16)19(23-21-18)22-20-15-10-4-5-11-15/h1-3,6-9,12-13H,4-5,10-11H2,(H,22,23)

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)=124.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.381 g/mol  logS: -5.17303  SlogP: 4.6387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229448  Sterimol/B1: 2.84704  Sterimol/B2: 3.06686  Sterimol/B3: 3.10727
  Sterimol/B4: 7.43699  Sterimol/L: 17.4796 
 
 Surface and Volume Properties
  Accessible surface: 575.218  Positive charged surface: 333.243  Negative charged surface: 228.151  Volume: 301.75
  Hydrophobic surface: 502.304  Hydrophilic surface: 72.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.