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


CHEMBRIDGE-ZINC05028042

 MMsINC code: MMs00829007
Type: Neutral
Formula: C18H19N4+
SMILES:   [nH+]1c2cc(ccc2[nH]c1/C(=C/c1cc(n(C)c1C)C)/C#N)C
InChI:   InChI=1/C18H18N4/c1-11-5-6-16-17(7-11)21-18(20-16)15(10-19)9-14-8-12(2)22(4)13(14)3/h5-9H,1-4H3,(H,20,21)/p+1/b15-9-

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)=28.3572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.378 g/mol  logS: -3.68418  SlogP: 3.66914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128901  Sterimol/B1: 2.14046  Sterimol/B2: 3.31323  Sterimol/B3: 5.10918
  Sterimol/B4: 9.77747  Sterimol/L: 13.7887 
 
 Surface and Volume Properties
  Accessible surface: 559.203  Positive charged surface: 367.614  Negative charged surface: 191.588  Volume: 302.375
  Hydrophobic surface: 437.931  Hydrophilic surface: 121.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00829008
CHEMBRIDGE-ZINC05028042