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


CHEMBLOCK-ZINC04481659

 MMsINC code: MMs00553424
Type: Neutral
Formula: C23H18N4O
SMILES:   Oc1ccccc1-c1nc(cc(n1)N\N=C/c1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H18N4O/c28-21-14-8-7-13-19(21)23-25-20(18-11-5-2-6-12-18)15-22(26-23)27-24-16-17-9-3-1-4-10-17/h1-16,28H,(H,25,26,27)/b24-16-

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)=130.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.424 g/mol  logS: -6.93992  SlogP: 4.9622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229343  Sterimol/B1: 2.43453  Sterimol/B2: 3.55379  Sterimol/B3: 6.82137
  Sterimol/B4: 7.90761  Sterimol/L: 16.6413 
 
 Surface and Volume Properties
  Accessible surface: 652.881  Positive charged surface: 356.528  Negative charged surface: 285.972  Volume: 359.5
  Hydrophobic surface: 552.75  Hydrophilic surface: 100.131
 
 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.