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


NCID-ZINC05808707

 MMsINC code: MMs02498736
Type: Neutral
Formula: C25H24N2O6
SMILES:   O1C(CO)C(O)C(O)C(O)C1N1C(=CC(=C(C#N)C1=O)c1ccccc1)c1ccc(cc1)
C
InChI:   InChI=1/C25H24N2O6/c1-14-7-9-16(10-8-14)19-11-17(15-5-3-2-4-6-15)18(12-26)24(32)27(19)25-23(31)22(30)21(29)20(13-28)33-25/h2-11,20-23,25,28-31H,13H2,1H3/t20-,21+,22+,23+,25+/m0/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)=211.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.475 g/mol  logS: -4.65147  SlogP: 0.955404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173461  Sterimol/B1: 2.38435  Sterimol/B2: 3.39749  Sterimol/B3: 5.13572
  Sterimol/B4: 10.6858  Sterimol/L: 15.5055 
 
 Surface and Volume Properties
  Accessible surface: 658.404  Positive charged surface: 420.932  Negative charged surface: 237.472  Volume: 405.5
  Hydrophobic surface: 449.428  Hydrophilic surface: 208.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.