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


PUBCHEM-ZINC06622781

 MMsINC code: MMs03826891
Type: Neutral
Formula: C20H16N4O2
SMILES:   o1nccc1C(=O)N(Cc1[nH]cnc1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C20H16N4O2/c25-20(19-10-11-23-26-19)24(13-17-12-21-14-22-17)18-8-6-16(7-9-18)15-4-2-1-3-5-15/h1-12,14H,13H2,(H,21,22)

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)=139.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.374 g/mol  logS: -4.99957  SlogP: 4.1781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034939  Sterimol/B1: 3.24781  Sterimol/B2: 3.59512  Sterimol/B3: 4.66236
  Sterimol/B4: 5.88766  Sterimol/L: 17.6588 
 
 Surface and Volume Properties
  Accessible surface: 566.85  Positive charged surface: 336.379  Negative charged surface: 218.905  Volume: 322.25
  Hydrophobic surface: 473.652  Hydrophilic surface: 93.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.