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


CHEMBRIDGE-ZINC00660432

 MMsINC code: MMs00638473
Type: Neutral
Formula: C28H27N3O4
SMILES:   O(C(=O)c1ccc(cc1)C(C)(C)C)c1cc(NC(=O)CC2=NN(C)C(=O)c3c2cccc3
)ccc1
InChI:   InChI=1/C28H27N3O4/c1-28(2,3)19-14-12-18(13-15-19)27(34)35-21-9-7-8-20(16-21)29-25(32)17-24-22-10-5-6-11-23(22)26(33)31(4)30-24/h5-16H,17H2,1-4H3,(H,29,32)

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)=173.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.541 g/mol  logS: -8.09745  SlogP: 5.0218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246371  Sterimol/B1: 3.35957  Sterimol/B2: 3.94728  Sterimol/B3: 4.53524
  Sterimol/B4: 7.59988  Sterimol/L: 23.9155 
 
 Surface and Volume Properties
  Accessible surface: 801.286  Positive charged surface: 511.412  Negative charged surface: 289.874  Volume: 454
  Hydrophobic surface: 635.939  Hydrophilic surface: 165.347
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.