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


CHEMDIV-ZINC05067616

 MMsINC code: MMs00986634
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(C)c1ccc(OC)cc1NC(=O)CCCOC1=CC(=O)N(c2c1cccc2)C
InChI:   InChI=1/C22H24N2O5/c1-24-18-8-5-4-7-16(18)20(14-22(24)26)29-12-6-9-21(25)23-17-13-15(27-2)10-11-19(17)28-3/h4-5,7-8,10-11,13-14H,6,9,12H2,1-3H3,(H,23,25)

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)=111.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -4.37649  SlogP: 3.4566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014285  Sterimol/B1: 2.62746  Sterimol/B2: 3.6616  Sterimol/B3: 4.21651
  Sterimol/B4: 7.43126  Sterimol/L: 19.7983 
 
 Surface and Volume Properties
  Accessible surface: 705.654  Positive charged surface: 518.845  Negative charged surface: 186.808  Volume: 375.875
  Hydrophobic surface: 606.212  Hydrophilic surface: 99.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.