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


KEYORGANICS-ZINC01383146

 MMsINC code: MMs02094492
Type: Neutral
Formula: C21H16N2O2
SMILES:   O(C)c1ccccc1\N=C/1\c2c(N(C\1=O)c1ccccc1)cccc2
InChI:   InChI=1/C21H16N2O2/c1-25-19-14-8-6-12-17(19)22-20-16-11-5-7-13-18(16)23(21(20)24)15-9-3-2-4-10-15/h2-14H,1H3/b22-20-

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)=140.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.371 g/mol  logS: -5.7276  SlogP: 4.4943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124079  Sterimol/B1: 2.34762  Sterimol/B2: 5.56277  Sterimol/B3: 5.83818
  Sterimol/B4: 5.89582  Sterimol/L: 14.3434 
 
 Surface and Volume Properties
  Accessible surface: 578.531  Positive charged surface: 354.059  Negative charged surface: 224.472  Volume: 318.5
  Hydrophobic surface: 539.927  Hydrophilic surface: 38.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.