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


ENAMINE-ZINC06599610

 MMsINC code: MMs01682641
Type: Ionized
Formula: C19H24NO2+
SMILES:   O(CC=C)c1ccccc1C[NH2+]CCc1ccc(OC)cc1
InChI:   InChI=1/C19H23NO2/c1-3-14-22-19-7-5-4-6-17(19)15-20-13-12-16-8-10-18(21-2)11-9-16/h3-11,20H,1,12-15H2,2H3/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)=55.7852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.406 g/mol  logS: -3.52735  SlogP: 2.83247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359035  Sterimol/B1: 2.9238  Sterimol/B2: 3.66541  Sterimol/B3: 4.43267
  Sterimol/B4: 6.74836  Sterimol/L: 18.7073 
 
 Surface and Volume Properties
  Accessible surface: 608.209  Positive charged surface: 417.951  Negative charged surface: 190.258  Volume: 323.875
  Hydrophobic surface: 527.962  Hydrophilic surface: 80.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01682640
ENAMINE-ZINC06599610