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


ENAMINE-ZINC03282748

 MMsINC code: MMs01348931
Type: Ionized
Formula: C19H19N2O+
SMILES:   Oc1c2ncccc2c(cc1)C[NH+]1CCc2c(C1)cccc2
InChI:   InChI=1/C19H18N2O/c22-18-8-7-16(17-6-3-10-20-19(17)18)13-21-11-9-14-4-1-2-5-15(14)12-21/h1-8,10,22H,9,11-13H2/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)=65.7094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.374 g/mol  logS: -3.4103  SlogP: 2.61437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168242  Sterimol/B1: 2.54342  Sterimol/B2: 4.2628  Sterimol/B3: 5.4003
  Sterimol/B4: 5.61459  Sterimol/L: 14.1721 
 
 Surface and Volume Properties
  Accessible surface: 525.348  Positive charged surface: 351.497  Negative charged surface: 170.501  Volume: 294.5
  Hydrophobic surface: 451.849  Hydrophilic surface: 73.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01348930
ENAMINE-ZINC03282748