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


PUBCHEM-ZINC02542476

 MMsINC code: MMs02896696
Type: Neutral
Formula: C27H22N2O4
SMILES:   O(C(=O)c1ccc(OC)cc1)c1ccc2c(cccc2)c1\C=N\NC(=O)c1ccc(cc1)C
InChI:   InChI=1/C27H22N2O4/c1-18-7-9-20(10-8-18)26(30)29-28-17-24-23-6-4-3-5-19(23)13-16-25(24)33-27(31)21-11-14-22(32-2)15-12-21/h3-17H,1-2H3,(H,29,30)/b28-17+

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)=161.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.483 g/mol  logS: -8.05439  SlogP: 5.13992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401227  Sterimol/B1: 2.35572  Sterimol/B2: 3.08469  Sterimol/B3: 4.21755
  Sterimol/B4: 11.4721  Sterimol/L: 18.088 
 
 Surface and Volume Properties
  Accessible surface: 712.437  Positive charged surface: 429.035  Negative charged surface: 272.339  Volume: 421.625
  Hydrophobic surface: 636.471  Hydrophilic surface: 75.966
 
 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.