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


IBS-ZINC02241174

 MMsINC code: MMs01813307
Type: Neutral
Formula: C25H19N3O7
SMILES:   O1C(N2c3c(cccc3)\C(=N/NC(=O)c3ccc(O)cc3)\C2=O)c2c(c(OC)c(OC)
cc2)C1=O
InChI:   InChI=1/C25H19N3O7/c1-33-18-12-11-16-19(21(18)34-2)25(32)35-24(16)28-17-6-4-3-5-15(17)20(23(28)31)26-27-22(30)13-7-9-14(29)10-8-13/h3-12,24,29H,1-2H3,(H,27,30)/b26-20-/t24-/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)=151.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.441 g/mol  logS: -5.9999  SlogP: 2.8548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134309  Sterimol/B1: 2.14578  Sterimol/B2: 2.52075  Sterimol/B3: 7.72922
  Sterimol/B4: 12.3303  Sterimol/L: 15.4107 
 
 Surface and Volume Properties
  Accessible surface: 736.646  Positive charged surface: 448.042  Negative charged surface: 288.603  Volume: 417.75
  Hydrophobic surface: 528.733  Hydrophilic surface: 207.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.