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


PUBCHEM-ZINC03009773

 MMsINC code: MMs02979374
Type: Neutral
Formula: C29H26N2O3
SMILES:   O(CC)c1c2c(cccc2)c(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)Nc1cc(ccc1
)C
InChI:   InChI=1/C29H26N2O3/c1-3-34-27-17-16-22(24-14-7-8-15-25(24)27)19-26(31-28(32)21-11-5-4-6-12-21)29(33)30-23-13-9-10-20(2)18-23/h4-19H,3H2,1-2H3,(H,30,33)(H,31,32)/b26-19-

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)=179.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.538 g/mol  logS: -8.5961  SlogP: 5.95652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590389  Sterimol/B1: 2.94504  Sterimol/B2: 4.72414  Sterimol/B3: 6.29463
  Sterimol/B4: 8.98096  Sterimol/L: 19.4359 
 
 Surface and Volume Properties
  Accessible surface: 771.436  Positive charged surface: 444.679  Negative charged surface: 317.269  Volume: 448
  Hydrophobic surface: 686.375  Hydrophilic surface: 85.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.