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


ENAMINE-ZINC04864768

 MMsINC code: MMs01559391
Type: Neutral
Formula: C24H18N5+
SMILES:   [nH+]1c2c([nH]c1-c1c(n[nH]c1-c1c3c([nH]c1)cccc3)-c1ccccc1)cc
cc2
InChI:   InChI=1/C24H17N5/c1-2-8-15(9-3-1)22-21(24-26-19-12-6-7-13-20(19)27-24)23(29-28-22)17-14-25-18-11-5-4-10-16(17)18/h1-14,25H,(H,26,27)(H,28,29)/p+1

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)=59.4222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.443 g/mol  logS: -7.98215  SlogP: 5.1874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13895  Sterimol/B1: 3.9487  Sterimol/B2: 4.33956  Sterimol/B3: 5.14997
  Sterimol/B4: 7.64004  Sterimol/L: 15.7787 
 
 Surface and Volume Properties
  Accessible surface: 623.833  Positive charged surface: 365.973  Negative charged surface: 254.954  Volume: 364.125
  Hydrophobic surface: 502.372  Hydrophilic surface: 121.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01559392
ENAMINE-ZINC04864768