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


CHEMBRIDGE-ZINC00711291

MMsINC code: MMs00641677

Type: Ionized
Formula: C23H31N2O4+
SMILES:   O1c2c(OCC1COCC(O)CN1CC[NH+](CC1)Cc1ccccc1)cccc2
InChI:   InChI=1/C23H30N2O4/c26-20(16-27-17-21-18-28-22-8-4-5-9-23(22)29-21)15-25-12-10-24(11-13-25)14-19-6-2-1-3-7-19/h1-9,20-21,26H,10-18H2/p+1/t20-,21-/m1/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)=122.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.511 g/mol  logS: -3.26271  SlogP: 0.871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301261  Sterimol/B1: 3.35457  Sterimol/B2: 3.93243  Sterimol/B3: 3.95447
  Sterimol/B4: 5.5972  Sterimol/L: 23.5635 
 
 Surface and Volume Properties
  Accessible surface: 736.958  Positive charged surface: 537.148  Negative charged surface: 199.81  Volume: 403.375
  Hydrophobic surface: 658.103  Hydrophilic surface: 78.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00641676
CHEMBRIDGE-ZINC00711291