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


CHEMBRIDGE-ZINC04598904

 MMsINC code: MMs00772479
Type: Neutral
Formula: C22H24N2O6
SMILES:   O(C(=O)c1ccc(NC(=O)CCC(=O)Nc2ccc(cc2)C(OCC)=O)cc1)CC
InChI:   InChI=1/C22H24N2O6/c1-3-29-21(27)15-5-9-17(10-6-15)23-19(25)13-14-20(26)24-18-11-7-16(8-12-18)22(28)30-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,23,25)(H,24,26)

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)=93.3677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.442 g/mol  logS: -4.76512  SlogP: 3.3974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00658168  Sterimol/B1: 2.58306  Sterimol/B2: 3.16044  Sterimol/B3: 3.29778
  Sterimol/B4: 6.01216  Sterimol/L: 27.0919 
 
 Surface and Volume Properties
  Accessible surface: 759.314  Positive charged surface: 500.047  Negative charged surface: 259.267  Volume: 388.875
  Hydrophobic surface: 553.577  Hydrophilic surface: 205.737
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.