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


CHEMDIV-ZINC00543126

MMsINC code: MMs00855070

Type: Neutral
Formula: C20H17N4+
SMILES:   [nH+]1c-2n(c3c1cccc3)C(Nc1c-2cccc1)(C)c1ccncc1
InChI:   InChI=1/C20H16N4/c1-20(14-10-12-21-13-11-14)23-16-7-3-2-6-15(16)19-22-17-8-4-5-9-18(17)24(19)20/h2-13,23H,1H3/p+1/t20-/m0/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)=48.5773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.384 g/mol  logS: -5.19809  SlogP: 3.9754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206507  Sterimol/B1: 2.05698  Sterimol/B2: 4.64498  Sterimol/B3: 7.13588
  Sterimol/B4: 7.19487  Sterimol/L: 13.3565 
 
 Surface and Volume Properties
  Accessible surface: 525.592  Positive charged surface: 343.3  Negative charged surface: 182.292  Volume: 309.625
  Hydrophobic surface: 449.4  Hydrophilic surface: 76.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00855071
CHEMDIV-ZINC00543126