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


IBS-ZINC02444071

 MMsINC code: MMs01866482
Type: Neutral
Formula: C25H25N3O6
SMILES:   O1C2=C(C(C(C(OC)=O)=C1N)c1cc(OC)ccc1OC)C(=O)N(Cc1cccnc1)C(=C
2)C
InChI:   InChI=1/C25H25N3O6/c1-14-10-19-21(24(29)28(14)13-15-6-5-9-27-12-15)20(22(23(26)34-19)25(30)33-4)17-11-16(31-2)7-8-18(17)32-3/h5-12,20H,13,26H2,1-4H3/t20-/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)=111.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.49 g/mol  logS: -4.50646  SlogP: 3.0226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307806  Sterimol/B1: 2.46418  Sterimol/B2: 5.30276  Sterimol/B3: 6.28767
  Sterimol/B4: 8.82902  Sterimol/L: 16.0885 
 
 Surface and Volume Properties
  Accessible surface: 717.276  Positive charged surface: 533.124  Negative charged surface: 184.152  Volume: 425.25
  Hydrophobic surface: 590.572  Hydrophilic surface: 126.704
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.