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


CHEMBRIDGE-ZINC01903558

 MMsINC code: MMs00699732
Type: Neutral
Formula: C28H32N2O4
SMILES:   O(CC)c1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C28H32N2O4/c1-6-33-24-18-23(30-27(32)20-13-15-21(16-14-20)28(3,4)5)25(34-7-2)17-22(24)29-26(31)19-11-9-8-10-12-19/h8-18H,6-7H2,1-5H3,(H,29,31)(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)=156.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.574 g/mol  logS: -8.09962  SlogP: 6.2861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224765  Sterimol/B1: 2.3284  Sterimol/B2: 2.9472  Sterimol/B3: 3.92841
  Sterimol/B4: 12.1914  Sterimol/L: 22.8363 
 
 Surface and Volume Properties
  Accessible surface: 824.386  Positive charged surface: 534.276  Negative charged surface: 290.11  Volume: 464.25
  Hydrophobic surface: 661.758  Hydrophilic surface: 162.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.