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


ASINEX-ZINC04487691

 MMsINC code: MMs00341303
Type: Neutral
Formula: C25H22N2O3
SMILES:   O1c2c(cccc2)C(c2c1cccc2)C(=O)NCCc1c2cc(OC)ccc2[nH]c1
InChI:   InChI=1/C25H22N2O3/c1-29-17-10-11-21-20(14-17)16(15-27-21)12-13-26-25(28)24-18-6-2-4-8-22(18)30-23-9-5-3-7-19(23)24/h2-11,14-15,24,27H,12-13H2,1H3,(H,26,28)

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)=102.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.462 g/mol  logS: -5.95354  SlogP: 4.77297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141417  Sterimol/B1: 2.83103  Sterimol/B2: 3.334  Sterimol/B3: 7.01921
  Sterimol/B4: 7.79212  Sterimol/L: 16.72 
 
 Surface and Volume Properties
  Accessible surface: 688.582  Positive charged surface: 431.925  Negative charged surface: 251.794  Volume: 380.75
  Hydrophobic surface: 603.523  Hydrophilic surface: 85.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.