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


AURORAFEINCHEMIE-ZINC04301606

 MMsINC code: MMs00469397
Type: Neutral
Formula: C23H17N3O4
SMILES:   O1CCOc2c1cc(N1C(=O)C3C(C4N(C=Cc5c4cccc5)C3C#N)C1=O)cc2
InChI:   InChI=1/C23H17N3O4/c24-12-16-19-20(21-15-4-2-1-3-13(15)7-8-25(16)21)23(28)26(22(19)27)14-5-6-17-18(11-14)30-10-9-29-17/h1-8,11,16,19-21H,9-10H2/t16-,19+,20+,21+/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)=176.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.406 g/mol  logS: -4.36666  SlogP: 2.59228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10909  Sterimol/B1: 2.5108  Sterimol/B2: 3.67853  Sterimol/B3: 4.55934
  Sterimol/B4: 8.2328  Sterimol/L: 15.2607 
 
 Surface and Volume Properties
  Accessible surface: 585.518  Positive charged surface: 374.729  Negative charged surface: 210.789  Volume: 354.875
  Hydrophobic surface: 482.892  Hydrophilic surface: 102.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.