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


CHEMBLOCK-ZINC04686871

 MMsINC code: MMs00568970
Type: Neutral
Formula: C23H21N3O
SMILES:   O(c1cc(ccc1)-c1c2CCCCCc2nc(N)c1C#N)c1ccccc1
InChI:   InChI=1/C23H21N3O/c24-15-20-22(19-12-5-2-6-13-21(19)26-23(20)25)16-8-7-11-18(14-16)27-17-9-3-1-4-10-17/h1,3-4,7-11,14H,2,5-6,12-13H2,(H2,25,26)

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)=112.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.441 g/mol  logS: -6.32293  SlogP: 5.26362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884196  Sterimol/B1: 3.72063  Sterimol/B2: 4.47235  Sterimol/B3: 5.24014
  Sterimol/B4: 5.45342  Sterimol/L: 16.2904 
 
 Surface and Volume Properties
  Accessible surface: 602.156  Positive charged surface: 382.193  Negative charged surface: 218.314  Volume: 353
  Hydrophobic surface: 481.221  Hydrophilic surface: 120.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.