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


KEYORGANICS-ZINC04050323

MMsINC code: MMs02118705

Type: Neutral
Formula: C19H19N2+
SMILES:   [NH+]1(CCc2nc3c(cc2C1)cccc3)Cc1ccccc1
InChI:   InChI=1/C19H18N2/c1-2-6-15(7-3-1)13-21-11-10-19-17(14-21)12-16-8-4-5-9-18(16)20-19/h1-9,12H,10-11,13-14H2/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)=55.9318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.375 g/mol  logS: -3.92517  SlogP: 2.90877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725504  Sterimol/B1: 2.55389  Sterimol/B2: 3.3218  Sterimol/B3: 4.3209
  Sterimol/B4: 6.88539  Sterimol/L: 15.599 
 
 Surface and Volume Properties
  Accessible surface: 527.164  Positive charged surface: 339.189  Negative charged surface: 183.387  Volume: 291.25
  Hydrophobic surface: 491.072  Hydrophilic surface: 36.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   

Ions/Tautomers related molecules


MMs02118706
KEYORGANICS-ZINC04050323