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


FDA-ZINC00057204

 MMsINC code: MMs01725061
Type: Neutral
Formula: C17H20N3+
SMILES:   [NH+]=1CCNC=1CN(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)/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)=80.9193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.368 g/mol  logS: -3.47198  SlogP: 1.0419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274814  Sterimol/B1: 2.40594  Sterimol/B2: 2.84061  Sterimol/B3: 5.24355
  Sterimol/B4: 7.91198  Sterimol/L: 12.7035 
 
 Surface and Volume Properties
  Accessible surface: 494.404  Positive charged surface: 358.359  Negative charged surface: 136.045  Volume: 283.625
  Hydrophobic surface: 427.408  Hydrophilic surface: 66.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:  
   

Ions/Tautomers related molecules


MMs01725062
FDA-ZINC00057204