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


PUBCHEM-ZINC05421794

 MMsINC code: MMs03264470
Type: Ionized
Formula: C19H35N2O+
SMILES:   OC(C[NH+](CCCCCC)CCCCCC)c1ccncc1
InChI:   InChI=1/C19H34N2O/c1-3-5-7-9-15-21(16-10-8-6-4-2)17-19(22)18-11-13-20-14-12-18/h11-14,19,22H,3-10,15-17H2,1-2H3/p+1/t19-/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)=38.6395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.502 g/mol  logS: -3.92054  SlogP: 3.256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485201  Sterimol/B1: 2.63836  Sterimol/B2: 3.78121  Sterimol/B3: 4.26168
  Sterimol/B4: 8.85372  Sterimol/L: 19.4909 
 
 Surface and Volume Properties
  Accessible surface: 667.512  Positive charged surface: 552.653  Negative charged surface: 114.859  Volume: 356.875
  Hydrophobic surface: 564.779  Hydrophilic surface: 102.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03264469
PUBCHEM-ZINC05421794