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


ENAMINE-ZINC05071887

 MMsINC code: MMs01583121
Type: Neutral
Formula: C23H18N4O
SMILES:   O(Cc1nc2c(n1-c1n[nH]c(c1)-c1ccccc1)cccc2)c1ccccc1
InChI:   InChI=1/C23H18N4O/c1-3-9-17(10-4-1)20-15-22(26-25-20)27-21-14-8-7-13-19(21)24-23(27)16-28-18-11-5-2-6-12-18/h1-15H,16H2,(H,25,26)

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)=106.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.424 g/mol  logS: -6.31503  SlogP: 5.261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663512  Sterimol/B1: 3.10658  Sterimol/B2: 3.33748  Sterimol/B3: 3.96945
  Sterimol/B4: 11.2973  Sterimol/L: 16.1353 
 
 Surface and Volume Properties
  Accessible surface: 652.664  Positive charged surface: 349.906  Negative charged surface: 302.758  Volume: 357.625
  Hydrophobic surface: 567.591  Hydrophilic surface: 85.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.