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


PUBCHEM-ZINC05681772

 MMsINC code: MMs03346065
Type: Neutral
Formula: C23H22ClN3
SMILES:   ClCCCCC(n1nnc2c1cccc2)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H22ClN3/c24-18-10-9-17-23(19-11-3-1-4-12-19,20-13-5-2-6-14-20)27-22-16-8-7-15-21(22)25-26-27/h1-8,11-16H,9-10,17-18H2

Download   format file 
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)=137.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.903 g/mol  logS: -5.95706  SlogP: 5.9438  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.47815  Sterimol/B1: 2.24679  Sterimol/B2: 4.41861  Sterimol/B3: 6.34787
  Sterimol/B4: 9.75628  Sterimol/L: 13.5967 
 
 Surface and Volume Properties
  Accessible surface: 619.599  Positive charged surface: 323.606  Negative charged surface: 295.993  Volume: 367.5
  Hydrophobic surface: 503.137  Hydrophilic surface: 116.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.