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


PUBCHEM-ZINC05844259

 MMsINC code: MMs03412566
Type: Neutral
Formula: C24H20N4O2
SMILES:   o1c2c(cc(cc2)C(N)=N)cc1\C=C\C=C/C=C\c1oc2c(cc(cc2)C(N)=N)c1
InChI:   InChI=1/C24H20N4O2/c25-23(26)15-7-9-21-17(11-15)13-19(29-21)5-3-1-2-4-6-20-14-18-12-16(24(27)28)8-10-22(18)30-20/h1-14H,(H3,25,26)(H3,27,28)/b2-1-,5-3-,6-4+

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)=97.4896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.45 g/mol  logS: -9.37296  SlogP: 5.02994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00290748  Sterimol/B1: 2.21961  Sterimol/B2: 2.92324  Sterimol/B3: 3.11861
  Sterimol/B4: 5.79368  Sterimol/L: 24.7403 
 
 Surface and Volume Properties
  Accessible surface: 698.159  Positive charged surface: 385.43  Negative charged surface: 302.37  Volume: 382.5
  Hydrophobic surface: 462.735  Hydrophilic surface: 235.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03412567
PUBCHEM-ZINC05844259