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


PUBCHEM-ZINC06871172

 MMsINC code: MMs03884634
Type: Neutral
Formula: C22H28N2
SMILES:   n1(c2c(cc(cc2)CNC2CCCCCC2)c2c1cccc2)CC
InChI:   InChI=1/C22H28N2/c1-2-24-21-12-8-7-11-19(21)20-15-17(13-14-22(20)24)16-23-18-9-5-3-4-6-10-18/h7-8,11-15,18,23H,2-6,9-10,16H2,1H3

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)=60.4014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.48 g/mol  logS: -5.46954  SlogP: 6.1596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483214  Sterimol/B1: 2.2656  Sterimol/B2: 2.34655  Sterimol/B3: 4.88034
  Sterimol/B4: 8.17594  Sterimol/L: 17.3233 
 
 Surface and Volume Properties
  Accessible surface: 614.244  Positive charged surface: 411.278  Negative charged surface: 191.314  Volume: 348.375
  Hydrophobic surface: 574  Hydrophilic surface: 40.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03884635
PUBCHEM-ZINC06871172