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


IBS-ZINC05210168

 MMsINC code: MMs01931504
Type: Neutral
Formula: C25H22N2O2
SMILES:   O(Cc1ccc(cc1)C=C)c1cc(O)c(cc1)-c1n[nH]c(C)c1-c1ccccc1
InChI:   InChI=1/C25H22N2O2/c1-3-18-9-11-19(12-10-18)16-29-21-13-14-22(23(28)15-21)25-24(17(2)26-27-25)20-7-5-4-6-8-20/h3-15,28H,1,16H2,2H3,(H,26,27)

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)=119.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.463 g/mol  logS: -7.50889  SlogP: 6.24612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466016  Sterimol/B1: 3.18034  Sterimol/B2: 4.03032  Sterimol/B3: 4.41734
  Sterimol/B4: 6.64538  Sterimol/L: 20.8855 
 
 Surface and Volume Properties
  Accessible surface: 686.016  Positive charged surface: 399.741  Negative charged surface: 286.275  Volume: 384.5
  Hydrophobic surface: 535.631  Hydrophilic surface: 150.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.