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


CHEMBRIDGE-ZINC02983244

 MMsINC code: MMs00745012
Type: Neutral
Formula: C22H24N2O4
SMILES:   OC(=O)C(NC(=O)/C(/NC(=O)c1ccccc1)=C\c1ccccc1)CC(C)C
InChI:   InChI=1/C22H24N2O4/c1-15(2)13-19(22(27)28)24-21(26)18(14-16-9-5-3-6-10-16)23-20(25)17-11-7-4-8-12-17/h3-12,14-15,19H,13H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)/b18-14-/t19-/m0/s1

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)=131.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -5.59811  SlogP: 3.073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129067  Sterimol/B1: 2.5662  Sterimol/B2: 6.38705  Sterimol/B3: 6.52917
  Sterimol/B4: 7.00531  Sterimol/L: 16.1555 
 
 Surface and Volume Properties
  Accessible surface: 661.072  Positive charged surface: 374.641  Negative charged surface: 286.431  Volume: 373
  Hydrophobic surface: 482.696  Hydrophilic surface: 178.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00745013
CHEMBRIDGE-ZINC02983244