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


CHEMDIV-ZINC06744800

 MMsINC code: MMs01008759
Type: Neutral
Formula: C23H18N4O3
SMILES:   Oc1ccccc1-c1n[nH]c2c1C(N(Cc1ccncc1)C2=O)c1cc(O)ccc1
InChI:   InChI=1/C23H18N4O3/c28-16-5-3-4-15(12-16)22-19-20(17-6-1-2-7-18(17)29)25-26-21(19)23(30)27(22)13-14-8-10-24-11-9-14/h1-12,22,28-29H,13H2,(H,25,26)/t22-/m0/s1

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)=113.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.422 g/mol  logS: -4.08532  SlogP: 3.9902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173855  Sterimol/B1: 2.68291  Sterimol/B2: 5.27393  Sterimol/B3: 5.5391
  Sterimol/B4: 6.31856  Sterimol/L: 14.9808 
 
 Surface and Volume Properties
  Accessible surface: 584.127  Positive charged surface: 382.108  Negative charged surface: 202.019  Volume: 364.75
  Hydrophobic surface: 372.889  Hydrophilic surface: 211.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.