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


PUBCHEM-ZINC02760030

 MMsINC code: MMs02918240
Type: Neutral
Formula: C29H28N2O3
SMILES:   O(C(=O)c1ccc(NC(=O)c2cc(nc3c2cccc3)-c2ccc(cc2)CC(C)C)cc1)CC
InChI:   InChI=1/C29H28N2O3/c1-4-34-29(33)22-13-15-23(16-14-22)30-28(32)25-18-27(31-26-8-6-5-7-24(25)26)21-11-9-20(10-12-21)17-19(2)3/h5-16,18-19H,4,17H2,1-3H3,(H,30,32)

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)=136.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.554 g/mol  logS: -9.06711  SlogP: 6.52927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185974  Sterimol/B1: 2.27646  Sterimol/B2: 2.84526  Sterimol/B3: 3.69491
  Sterimol/B4: 12.5348  Sterimol/L: 22.2919 
 
 Surface and Volume Properties
  Accessible surface: 797.899  Positive charged surface: 486.173  Negative charged surface: 300.642  Volume: 453
  Hydrophobic surface: 651.668  Hydrophilic surface: 146.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.