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


PUBCHEM-ZINC05972888

 MMsINC code: MMs03468412
Type: Neutral
Formula: C21H24N4
SMILES:   N(=C(/N\N=C\c1c2c(cccc2)c(c2c1cccc2)C)\N)/CCCC
InChI:   InChI=1/C21H24N4/c1-3-4-13-23-21(22)25-24-14-20-18-11-7-5-9-16(18)15(2)17-10-6-8-12-19(17)20/h5-12,14H,3-4,13H2,1-2H3,(H3,22,23,25)/b24-14+

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)=109.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.451 g/mol  logS: -7.08611  SlogP: 4.33972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329553  Sterimol/B1: 2.38598  Sterimol/B2: 4.92097  Sterimol/B3: 5.09827
  Sterimol/B4: 7.09237  Sterimol/L: 17.4891 
 
 Surface and Volume Properties
  Accessible surface: 632.289  Positive charged surface: 391.487  Negative charged surface: 218.525  Volume: 344.625
  Hydrophobic surface: 508.967  Hydrophilic surface: 123.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.