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


FDA-ZINC01565207

 MMsINC code: MMs01725632
Type: Neutral
Formula: C16H19N2+
SMILES:   [NH+]1(CC(c2c(C1)c(N)ccc2)c1ccccc1)C
InChI:   InChI=1/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3/p+1/t14-/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)=68.9642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.342 g/mol  logS: -2.77915  SlogP: 1.6954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138936  Sterimol/B1: 2.21094  Sterimol/B2: 3.57085  Sterimol/B3: 4.05031
  Sterimol/B4: 8.95026  Sterimol/L: 12.9822 
 
 Surface and Volume Properties
  Accessible surface: 475.479  Positive charged surface: 343.113  Negative charged surface: 132.367  Volume: 259.25
  Hydrophobic surface: 383.546  Hydrophilic surface: 91.933
 
 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


MMs01725633
FDA-ZINC01565207