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


PUBCHEM-ZINC03627190

 MMsINC code: MMs03026080
Type: Ionized
Formula: C19H23N2+
SMILES:   [NH+](CCC=1c2c(N(c3c(C=1)cccc3)C)cccc2)(C)C
InChI:   InChI=1/C19H22N2/c1-20(2)13-12-15-14-16-8-4-6-10-18(16)21(3)19-11-7-5-9-17(15)19/h4-11,14H,12-13H2,1-3H3/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)=101.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.407 g/mol  logS: -3.50294  SlogP: 2.8431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162774  Sterimol/B1: 2.16178  Sterimol/B2: 5.12014  Sterimol/B3: 6.05762
  Sterimol/B4: 6.16524  Sterimol/L: 14.6608 
 
 Surface and Volume Properties
  Accessible surface: 548.348  Positive charged surface: 405.791  Negative charged surface: 142.557  Volume: 309.25
  Hydrophobic surface: 491.794  Hydrophilic surface: 56.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03026079
PUBCHEM-ZINC03627190