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


PUBCHEM-ZINC02004895

 MMsINC code: MMs02845491
Type: Ionized
Formula: C18H20NO+
SMILES:   O(C)c1ccc2c(cc3c(c2)cccc3)c1C[NH+](C)C
InChI:   InChI=1/C18H19NO/c1-19(2)12-17-16-11-14-7-5-4-6-13(14)10-15(16)8-9-18(17)20-3/h4-11H,12H2,1-3H3/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)=60.9541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.364 g/mol  logS: -5.03808  SlogP: 2.9125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581856  Sterimol/B1: 2.06864  Sterimol/B2: 3.18537  Sterimol/B3: 4.82602
  Sterimol/B4: 6.88568  Sterimol/L: 14.5426 
 
 Surface and Volume Properties
  Accessible surface: 511.926  Positive charged surface: 370.115  Negative charged surface: 123.923  Volume: 285.875
  Hydrophobic surface: 465.953  Hydrophilic surface: 45.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02845490
PUBCHEM-ZINC02004895