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


NCID-ZINC01560487

 MMsINC code: MMs02222883
Type: Tautomer
Formula: C22H24N3+
SMILES:   [n+]1(c2c(c3cc(N)c4c(c3c1)cccc4)cccc2)CCCN(C)C
InChI:   InChI=1/C22H23N3/c1-24(2)12-7-13-25-15-20-16-8-3-4-9-17(16)21(23)14-19(20)18-10-5-6-11-22(18)25/h3-6,8-11,14-15,23H,7,12-13H2,1-2H3/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)=124.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.455 g/mol  logS: -5.41934  SlogP: 4.234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503518  Sterimol/B1: 2.39413  Sterimol/B2: 4.14462  Sterimol/B3: 4.80366
  Sterimol/B4: 8.84027  Sterimol/L: 16.1121 
 
 Surface and Volume Properties
  Accessible surface: 592.515  Positive charged surface: 411.946  Negative charged surface: 155.581  Volume: 344.625
  Hydrophobic surface: 515.908  Hydrophilic surface: 76.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02222882
NCID-ZINC01560487