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


ASINEX-ZINC00203195

 MMsINC code: MMs00091592
Type: Ionized
Formula: C17H19N2O+
SMILES:   O=C(N)c1ccc(cc1)C[NH+]1CCc2c(C1)cccc2
InChI:   InChI=1/C17H18N2O/c18-17(20)15-7-5-13(6-8-15)11-19-10-9-14-3-1-2-4-16(14)12-19/h1-8H,9-12H2,(H2,18,20)/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)=49.3685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.352 g/mol  logS: -3.43583  SlogP: 1.45947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941287  Sterimol/B1: 3.1773  Sterimol/B2: 3.35035  Sterimol/B3: 4.43011
  Sterimol/B4: 6.52054  Sterimol/L: 15.0665 
 
 Surface and Volume Properties
  Accessible surface: 513.011  Positive charged surface: 335.855  Negative charged surface: 177.156  Volume: 278
  Hydrophobic surface: 389.306  Hydrophilic surface: 123.705
 
 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:


MMs00091591
ASINEX-ZINC00203195