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


FDA-ZINC00002266

 MMsINC code: MMs01724949
Type: Neutral
Formula: C18H19N2+
SMILES:   [NH+]=1CCNC=1C1CC1(c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H18N2/c1-3-7-14(8-4-1)18(15-9-5-2-6-10-15)13-16(18)17-19-11-12-20-17/h1-10,16H,11-13H2,(H,19,20)/p+1/t16-/m0/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)=48.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.364 g/mol  logS: -3.43581  SlogP: 1.0749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229836  Sterimol/B1: 3.61928  Sterimol/B2: 3.67709  Sterimol/B3: 4.81119
  Sterimol/B4: 6.63564  Sterimol/L: 13.3517 
 
 Surface and Volume Properties
  Accessible surface: 511.878  Positive charged surface: 352.556  Negative charged surface: 159.323  Volume: 282.5
  Hydrophobic surface: 435.88  Hydrophilic surface: 75.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs01724950
FDA-ZINC00002266