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


ASINEX-ZINC00824050

 MMsINC code: MMs00182121
Type: Neutral
Formula: C24H24N4+2
SMILES:   [nH+]1c2c([nH]c1C(Cc1ccccc1C)Cc1[nH+]c3c([nH]1)cccc3)cccc2
InChI:   InChI=1/C24H22N4/c1-16-8-2-3-9-17(16)14-18(24-27-21-12-6-7-13-22(21)28-24)15-23-25-19-10-4-5-11-20(19)26-23/h2-13,18H,14-15H2,1H3,(H,25,26)(H,27,28)/p+2/t18-/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)=60.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.484 g/mol  logS: -5.88139  SlogP: 4.15476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164686  Sterimol/B1: 2.07012  Sterimol/B2: 3.73827  Sterimol/B3: 4.66099
  Sterimol/B4: 11.0399  Sterimol/L: 15.8188 
 
 Surface and Volume Properties
  Accessible surface: 652.731  Positive charged surface: 408.906  Negative charged surface: 243.824  Volume: 380.625
  Hydrophobic surface: 569.066  Hydrophilic surface: 83.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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


MMs00182122
ASINEX-ZINC00824050