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


CHEMBRIDGE-ZINC04986200

 MMsINC code: MMs00819906
Type: Ionized
Formula: C14H19N2O3+
SMILES:   O(CC[NH+](CC=C)CC=C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H18N2O3/c1-3-9-15(10-4-2)11-12-19-14-8-6-5-7-13(14)16(17)18/h3-8H,1-2,9-12H2/p+1

Download   format file 
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)=49.0432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.317 g/mol  logS: -3.09145  SlogP: 1.2305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224399  Sterimol/B1: 2.20936  Sterimol/B2: 3.07579  Sterimol/B3: 5.64476
  Sterimol/B4: 6.1323  Sterimol/L: 13.3427 
 
 Surface and Volume Properties
  Accessible surface: 491.066  Positive charged surface: 301.794  Negative charged surface: 189.271  Volume: 266
  Hydrophobic surface: 350.453  Hydrophilic surface: 140.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00819905
CHEMBRIDGE-ZINC04986200