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


ASINEX-ZINC00810189

 MMsINC code: MMs00174944
Type: Neutral
Formula: C19H22N2O4
SMILES:   O(CC(O)Cn1c2c(nc1C)cccc2)c1cc(OC)cc(OC)c1
InChI:   InChI=1/C19H22N2O4/c1-13-20-18-6-4-5-7-19(18)21(13)11-14(22)12-25-17-9-15(23-2)8-16(10-17)24-3/h4-10,14,22H,11-12H2,1-3H3/t14-/m1/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)=90.1098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.395 g/mol  logS: -3.43382  SlogP: 3.06822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787507  Sterimol/B1: 2.27927  Sterimol/B2: 3.30808  Sterimol/B3: 5.73698
  Sterimol/B4: 7.84952  Sterimol/L: 18.2315 
 
 Surface and Volume Properties
  Accessible surface: 624.964  Positive charged surface: 431.84  Negative charged surface: 193.124  Volume: 334.625
  Hydrophobic surface: 539.659  Hydrophilic surface: 85.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.