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


PUBCHEM-ZINC02531770

 MMsINC code: MMs02895341
Type: Neutral
Formula: C27H22N2O4
SMILES:   O(C(=O)c1ccc(OCC)cc1)c1ccc2c(cccc2)c1\C=N\NC(=O)c1ccccc1
InChI:   InChI=1/C27H22N2O4/c1-2-32-22-15-12-21(13-16-22)27(31)33-25-17-14-19-8-6-7-11-23(19)24(25)18-28-29-26(30)20-9-4-3-5-10-20/h3-18H,2H2,1H3,(H,29,30)/b28-18+

Download   format file 
Drug Similarity  |  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)=156.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.483 g/mol  logS: -7.90768  SlogP: 5.2216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392896  Sterimol/B1: 2.31095  Sterimol/B2: 2.50838  Sterimol/B3: 4.70034
  Sterimol/B4: 10.8043  Sterimol/L: 19.074 
 
 Surface and Volume Properties
  Accessible surface: 731.901  Positive charged surface: 418.773  Negative charged surface: 300.65  Volume: 422.75
  Hydrophobic surface: 633.802  Hydrophilic surface: 98.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.