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


AURORAFEINCHEMIE-ZINC02147905

 MMsINC code: MMs00451601
Type: Neutral
Formula: C22H18N4O4
SMILES:   O1c2cc(ccc2OC1)\C=N\N1CC(=O)N2C(Cc3c([nH]c4c3cccc4)C2)C1=O
InChI:   InChI=1/C22H18N4O4/c27-21-11-26(23-9-13-5-6-19-20(7-13)30-12-29-19)22(28)18-8-15-14-3-1-2-4-16(14)24-17(15)10-25(18)21/h1-7,9,18,24H,8,10-12H2/b23-9+/t18-/m1/s1

Download   format file 
Drug Similarity  |  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)=147.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.41 g/mol  logS: -4.22937  SlogP: 2.29257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231581  Sterimol/B1: 2.27673  Sterimol/B2: 2.50991  Sterimol/B3: 4.36493
  Sterimol/B4: 7.47832  Sterimol/L: 21.4484 
 
 Surface and Volume Properties
  Accessible surface: 641.433  Positive charged surface: 402.838  Negative charged surface: 232.752  Volume: 357
  Hydrophobic surface: 453.631  Hydrophilic surface: 187.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.