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


CHEMBLOCK-ZINC00105913

 MMsINC code: MMs00498300
Type: Neutral
Formula: C18H19N2+
SMILES:   [NH2+]1CCc2c([nH]c3c2cccc3)C1Cc1ccccc1
InChI:   InChI=1/C18H18N2/c1-2-6-13(7-3-1)12-17-18-15(10-11-19-17)14-8-4-5-9-16(14)20-18/h1-9,17,19-20H,10-12H2/p+1/t17-/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)=48.0791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.364 g/mol  logS: -3.55705  SlogP: 2.66664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670155  Sterimol/B1: 3.44226  Sterimol/B2: 3.75861  Sterimol/B3: 4.22567
  Sterimol/B4: 5.25789  Sterimol/L: 16.1783 
 
 Surface and Volume Properties
  Accessible surface: 505.903  Positive charged surface: 329.601  Negative charged surface: 171.177  Volume: 278.125
  Hydrophobic surface: 458.976  Hydrophilic surface: 46.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:  
   

Ions/Tautomers related molecules


MMs00498301
CHEMBLOCK-ZINC00105913