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


ENAMINE-ZINC05271280

 MMsINC code: MMs01606741
Type: Neutral
Formula: C20H16N2O2
SMILES:   O(C(=O)c1nc2n(c1)C=CC(=C2)C)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C20H16N2O2/c1-14-9-10-22-12-18(21-19(22)11-14)20(23)24-13-16-7-4-6-15-5-2-3-8-17(15)16/h2-12H,13H2,1H3

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)=84.1512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.36 g/mol  logS: -5.12655  SlogP: 4.5473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00331656  Sterimol/B1: 2.3758  Sterimol/B2: 2.38801  Sterimol/B3: 3.19256
  Sterimol/B4: 6.39087  Sterimol/L: 19.0084 
 
 Surface and Volume Properties
  Accessible surface: 574.783  Positive charged surface: 310.074  Negative charged surface: 254.6  Volume: 309.625
  Hydrophobic surface: 499.984  Hydrophilic surface: 74.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.