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


PUBCHEM-ZINC06294934

 MMsINC code: MMs03663611
Type: Tautomer
Formula: C24H20N2O5
SMILES:   O(C)c1cc(ccc1)/C(/O)=C/1\C(N(Cc2ccncc2)C(=O)C\1=O)c1cc(O)ccc
1
InChI:   InChI=1/C24H20N2O5/c1-31-19-7-3-5-17(13-19)22(28)20-21(16-4-2-6-18(27)12-16)26(24(30)23(20)29)14-15-8-10-25-11-9-15/h2-13,21,27-28H,14H2,1H3/b22-20+/t21-/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)=142.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.433 g/mol  logS: -4.06079  SlogP: 3.7796  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123326  Sterimol/B1: 2.69869  Sterimol/B2: 5.30907  Sterimol/B3: 5.59292
  Sterimol/B4: 6.07771  Sterimol/L: 16.2369 
 
 Surface and Volume Properties
  Accessible surface: 621.37  Positive charged surface: 411.68  Negative charged surface: 209.69  Volume: 380
  Hydrophobic surface: 453.943  Hydrophilic surface: 167.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   
Parent related molecule:


MMs03663607
PUBCHEM-ZINC06294934