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


PUBCHEM-ZINC02136473

 MMsINC code: MMs02875453
Type: Ionized
Formula: C16H20NO+
SMILES:   OCCCc1cc(ccc1)-c1ccc(cc1)C[NH3+]
InChI:   InChI=1/C16H19NO/c17-12-14-6-8-15(9-7-14)16-5-1-3-13(11-16)4-2-10-18/h1,3,5-9,11,18H,2,4,10,12,17H2/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)=42.7733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.342 g/mol  logS: -3.48605  SlogP: 2.28677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621149  Sterimol/B1: 2.54907  Sterimol/B2: 3.44909  Sterimol/B3: 3.67785
  Sterimol/B4: 6.89958  Sterimol/L: 16.3028 
 
 Surface and Volume Properties
  Accessible surface: 525.056  Positive charged surface: 376.2  Negative charged surface: 144.305  Volume: 265.125
  Hydrophobic surface: 392.905  Hydrophilic surface: 132.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02875452
PUBCHEM-ZINC02136473