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


PUBCHEM-ZINC06160650

 MMsINC code: MMs03571918
Type: Neutral
Formula: C20H18N2O4
SMILES:   Oc1nc(nc2c1cccc2)CCC(OC(C(=O)c1ccccc1)C)=O
InChI:   InChI=1/C20H18N2O4/c1-13(19(24)14-7-3-2-4-8-14)26-18(23)12-11-17-21-16-10-6-5-9-15(16)20(25)22-17/h2-10,13H,11-12H2,1H3,(H,21,22,25)/t13-/m1/s1

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)=64.1091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.374 g/mol  logS: -4.66713  SlogP: 3.08257  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0337635  Sterimol/B1: 2.20751  Sterimol/B2: 3.28409  Sterimol/B3: 4.21547
  Sterimol/B4: 6.89972  Sterimol/L: 20.3308 
 
 Surface and Volume Properties
  Accessible surface: 635.578  Positive charged surface: 359.508  Negative charged surface: 270.232  Volume: 330.75
  Hydrophobic surface: 458.709  Hydrophilic surface: 176.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.