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


PUBCHEM-ZINC04700844

 MMsINC code: MMs03160300
Type: Ionized
Formula: C19H24NO2+
SMILES:   O1CCCC1C[NH2+]Cc1cc(OCc2ccccc2)ccc1
InChI:   InChI=1/C19H23NO2/c1-2-6-16(7-3-1)15-22-18-9-4-8-17(12-18)13-20-14-19-10-5-11-21-19/h1-4,6-9,12,19-20H,5,10-11,13-15H2/p+1/t19-/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)=57.3029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.406 g/mol  logS: -3.61429  SlogP: 3.0408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555547  Sterimol/B1: 2.31632  Sterimol/B2: 3.34518  Sterimol/B3: 4.02686
  Sterimol/B4: 8.41881  Sterimol/L: 17.2174 
 
 Surface and Volume Properties
  Accessible surface: 617.099  Positive charged surface: 439.55  Negative charged surface: 177.549  Volume: 317
  Hydrophobic surface: 576.471  Hydrophilic surface: 40.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03160299
PUBCHEM-ZINC04700844