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


IFLAB-ZINC04569876

 MMsINC code: MMs02060198
Type: Neutral
Formula: C19H16N2O4
SMILES:   O1c2cc(N3C=CN(Cc4ccccc4C)C(=O)C3=O)ccc2OC1
InChI:   InChI=1/C19H16N2O4/c1-13-4-2-3-5-14(13)11-20-8-9-21(19(23)18(20)22)15-6-7-16-17(10-15)25-12-24-16/h2-10H,11-12H2,1H3

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)=125.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.347 g/mol  logS: -3.93264  SlogP: 2.83672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394187  Sterimol/B1: 2.12729  Sterimol/B2: 3.3761  Sterimol/B3: 4.21487
  Sterimol/B4: 6.22323  Sterimol/L: 17.9158 
 
 Surface and Volume Properties
  Accessible surface: 571.836  Positive charged surface: 330.07  Negative charged surface: 241.766  Volume: 310.75
  Hydrophobic surface: 442.414  Hydrophilic surface: 129.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.