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


CHEMBRIDGE-ZINC04997190

 MMsINC code: MMs00824306
Type: Neutral
Formula: C23H32N2O4
SMILES:   O(C)c1cc(ccc1OC)COCC(O)CN1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C23H32N2O4/c1-27-22-9-8-20(14-23(22)28-2)17-29-18-21(26)16-25-12-10-24(11-13-25)15-19-6-4-3-5-7-19/h3-9,14,21,26H,10-13,15-18H2,1-2H3/t21-/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)=144.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.519 g/mol  logS: -3.11182  SlogP: 2.9319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400671  Sterimol/B1: 2.14824  Sterimol/B2: 2.87856  Sterimol/B3: 4.9938
  Sterimol/B4: 7.36707  Sterimol/L: 23.1617 
 
 Surface and Volume Properties
  Accessible surface: 754.179  Positive charged surface: 590.059  Negative charged surface: 164.12  Volume: 406.75
  Hydrophobic surface: 675.913  Hydrophilic surface: 78.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00824307
CHEMBRIDGE-ZINC04997190