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


ASINEX-ZINC01049527

 MMsINC code: MMs00228136
Type: Neutral
Formula: C25H18N2O4
SMILES:   O=C1N(Cc2ccccc2)C(=O)C2C1C1([N+](=O)[O-])c3c(C2c2c1cccc2)ccc
c3
InChI:   InChI=1/C25H18N2O4/c28-23-21-20-16-10-4-6-12-18(16)25(27(30)31,19-13-7-5-11-17(19)20)22(21)24(29)26(23)14-15-8-2-1-3-9-15/h1-13,20-22H,14H2/t20-,21-,22+,25-/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)=110.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.429 g/mol  logS: -5.95147  SlogP: 4.0451  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.218806  Sterimol/B1: 2.84792  Sterimol/B2: 4.23323  Sterimol/B3: 5.08529
  Sterimol/B4: 7.44229  Sterimol/L: 15.603 
 
 Surface and Volume Properties
  Accessible surface: 593.835  Positive charged surface: 315.095  Negative charged surface: 278.74  Volume: 369.125
  Hydrophobic surface: 498.659  Hydrophilic surface: 95.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.