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


IBS-ZINC04026243

 MMsINC code: MMs01874909
Type: Neutral
Formula: C18H21N2+
SMILES:   [NH+]12C(C3C(CC=CC3)C1)c1[nH]c3c(c1CC2)cccc3
InChI:   InChI=1/C18H20N2/c1-2-6-13-12(5-1)11-20-10-9-15-14-7-3-4-8-16(14)19-17(15)18(13)20/h1-4,7-8,12-13,18-19H,5-6,9-11H2/p+1/t12-,13+,18-/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)=55.5719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.38 g/mol  logS: -2.57863  SlogP: 2.34147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055207  Sterimol/B1: 2.46518  Sterimol/B2: 3.78108  Sterimol/B3: 4.62974
  Sterimol/B4: 5.52293  Sterimol/L: 14.4504 
 
 Surface and Volume Properties
  Accessible surface: 489.88  Positive charged surface: 355.029  Negative charged surface: 129.55  Volume: 278.125
  Hydrophobic surface: 423.425  Hydrophilic surface: 66.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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


MMs01874910
IBS-ZINC04026243