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


PUBCHEM-ZINC00951100

 MMsINC code: MMs02744160
Type: Neutral
Formula: C25H22N2O5
SMILES:   O(C(=O)/C(=C/c1ccc(cc1)C(C)C)/C#N)c1ccc(cc1OC)\C=C(/C#N)\C(O
C)=O
InChI:   InChI=1/C25H22N2O5/c1-16(2)19-8-5-17(6-9-19)11-21(15-27)25(29)32-22-10-7-18(13-23(22)30-3)12-20(14-26)24(28)31-4/h5-13,16H,1-4H3/b20-12+,21-11+

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)=137.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.46 g/mol  logS: -7.22097  SlogP: 4.41117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272648  Sterimol/B1: 2.15023  Sterimol/B2: 5.07227  Sterimol/B3: 5.47854
  Sterimol/B4: 6.02436  Sterimol/L: 23.7426 
 
 Surface and Volume Properties
  Accessible surface: 767.988  Positive charged surface: 479.622  Negative charged surface: 288.366  Volume: 416.625
  Hydrophobic surface: 533.044  Hydrophilic surface: 234.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.