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


ENAMINE-ZINC03277816

 MMsINC code: MMs01346203
Type: Neutral
Formula: C18H22N3+
SMILES:   [NH3+]CC(c1ccc(N(C)C)cc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H21N3/c1-21(2)14-9-7-13(8-10-14)16(11-19)17-12-20-18-6-4-3-5-15(17)18/h3-10,12,16,20H,11,19H2,1-2H3/p+1/t16-/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)=66.5967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.395 g/mol  logS: -2.94665  SlogP: 2.6077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14149  Sterimol/B1: 2.88764  Sterimol/B2: 2.90799  Sterimol/B3: 5.19783
  Sterimol/B4: 7.08359  Sterimol/L: 15.1097 
 
 Surface and Volume Properties
  Accessible surface: 547.454  Positive charged surface: 409.714  Negative charged surface: 134.973  Volume: 300.5
  Hydrophobic surface: 440.206  Hydrophilic surface: 107.248
 
 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


MMs01346204
ENAMINE-ZINC03277816