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


KEYORGANICS-ZINC01396804

 MMsINC code: MMs02103674
Type: Neutral
Formula: C25H22N2O3
SMILES:   O1N(Cc2ccccc2)C(C2C1C(=O)N(Cc1ccccc1)C2=O)c1ccccc1
InChI:   InChI=1/C25H22N2O3/c28-24-21-22(20-14-8-3-9-15-20)27(17-19-12-6-2-7-13-19)30-23(21)25(29)26(24)16-18-10-4-1-5-11-18/h1-15,21-23H,16-17H2/t21-,22+,23+/m1/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)=82.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.462 g/mol  logS: -5.3178  SlogP: 4.3572  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156062  Sterimol/B1: 2.70829  Sterimol/B2: 3.07023  Sterimol/B3: 5.62841
  Sterimol/B4: 9.9202  Sterimol/L: 16.1751 
 
 Surface and Volume Properties
  Accessible surface: 650.654  Positive charged surface: 381.784  Negative charged surface: 268.87  Volume: 387.375
  Hydrophobic surface: 590.58  Hydrophilic surface: 60.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.