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


PUBCHEM-ZINC02000133

 MMsINC code: MMs02842462
Type: Ionized
Formula: C17H20NO2+
SMILES:   O1CCOc2c1cc(cc2)CCC([NH3+])c1ccccc1
InChI:   InChI=1/C17H19NO2/c18-15(14-4-2-1-3-5-14)8-6-13-7-9-16-17(12-13)20-11-10-19-16/h1-5,7,9,12,15H,6,8,10-11,18H2/p+1/t15-/m1/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)=59.0343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.352 g/mol  logS: -3.30615  SlogP: 2.46907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881202  Sterimol/B1: 2.16011  Sterimol/B2: 3.4566  Sterimol/B3: 4.39802
  Sterimol/B4: 6.09941  Sterimol/L: 16.1112 
 
 Surface and Volume Properties
  Accessible surface: 535.616  Positive charged surface: 377.379  Negative charged surface: 158.237  Volume: 279.875
  Hydrophobic surface: 456.305  Hydrophilic surface: 79.311
 
 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:


MMs02842461
PUBCHEM-ZINC02000133