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


ASINEX-ZINC04341575

MMsINC code: MMs00326254

Type: Ionized
Formula: C22H22NO3+
SMILES:   O1C=C(C(=O)c2c1c(C[NH+](CC=C)CC=C)c(O)cc2)c1ccccc1
InChI:   InChI=1/C22H21NO3/c1-3-12-23(13-4-2)14-18-20(24)11-10-17-21(25)19(15-26-22(17)18)16-8-6-5-7-9-16/h3-11,15,24H,1-2,12-14H2/p+1

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)=49.8244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.422 g/mol  logS: -4.73685  SlogP: 3.0317  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0670061  Sterimol/B1: 2.097  Sterimol/B2: 2.55066  Sterimol/B3: 5.35806
  Sterimol/B4: 8.59582  Sterimol/L: 18.8799 
 
 Surface and Volume Properties
  Accessible surface: 626.547  Positive charged surface: 380.007  Negative charged surface: 246.54  Volume: 356.75
  Hydrophobic surface: 476.133  Hydrophilic surface: 150.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00326253
ASINEX-ZINC04341575