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


ASINEX-ZINC00779645

 MMsINC code: MMs00159486
Type: Neutral
Formula: C23H20N2O3
SMILES:   Oc1cc(O)ccc1\C=N\NC(=O)C1CC1(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H20N2O3/c26-19-12-11-16(21(27)13-19)15-24-25-22(28)20-14-23(20,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13,15,20,26-27H,14H2,(H,25,28)/b24-15+/t20-/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)=119.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.424 g/mol  logS: -4.49983  SlogP: 3.5541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107776  Sterimol/B1: 3.17374  Sterimol/B2: 3.24212  Sterimol/B3: 5.43376
  Sterimol/B4: 7.8399  Sterimol/L: 18.3573 
 
 Surface and Volume Properties
  Accessible surface: 641.647  Positive charged surface: 381.875  Negative charged surface: 259.771  Volume: 363.5
  Hydrophobic surface: 485.18  Hydrophilic surface: 156.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.