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


IFLAB-ZINC04188943

 MMsINC code: MMs02026573
Type: Ionized
Formula: C23H33N2O5+
SMILES:   O(CCOCC(O)C[NH+]1CCN(CC1)c1ccc(OC)cc1)c1cc(OC)ccc1
InChI:   InChI=1/C23H32N2O5/c1-27-21-8-6-19(7-9-21)25-12-10-24(11-13-25)17-20(26)18-29-14-15-30-23-5-3-4-22(16-23)28-2/h3-9,16,20,26H,10-15,17-18H2,1-2H3/p+1/t20-/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)=138.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.526 g/mol  logS: -3.22021  SlogP: 0.8652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029431  Sterimol/B1: 3.41612  Sterimol/B2: 4.35373  Sterimol/B3: 4.41773
  Sterimol/B4: 7.00741  Sterimol/L: 24.4972 
 
 Surface and Volume Properties
  Accessible surface: 779.35  Positive charged surface: 628.477  Negative charged surface: 150.873  Volume: 425.375
  Hydrophobic surface: 696.114  Hydrophilic surface: 83.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02026572
IFLAB-ZINC04188943