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


CHEMSTAR-ZINC04017881

 MMsINC code: MMs01088356
Type: Neutral
Formula: C34H25N3O3
SMILES:   Oc1ccccc1\C=N/c1ccc(cc1)C1(NC(=O)c2c1cccc2)c1ccc(\N=C/c2cccc
c2O)cc1
InChI:   InChI=1/C34H25N3O3/c38-31-11-5-1-7-23(31)21-35-27-17-13-25(14-18-27)34(30-10-4-3-9-29(30)33(40)37-34)26-15-19-28(20-16-26)36-22-24-8-2-6-12-32(24)39/h1-22,38-39H,(H,37,40)/b35-21-,36-22-

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)=239.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.592 g/mol  logS: -8.31479  SlogP: 6.9458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100751  Sterimol/B1: 3.3626  Sterimol/B2: 5.74477  Sterimol/B3: 6.03929
  Sterimol/B4: 6.04765  Sterimol/L: 19.3152 
 
 Surface and Volume Properties
  Accessible surface: 787.038  Positive charged surface: 453.723  Negative charged surface: 333.315  Volume: 496.75
  Hydrophobic surface: 580.591  Hydrophilic surface: 206.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.