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


ASINEX-ZINC00299838

 MMsINC code: MMs00113341
Type: Neutral
Formula: C20H19NO3
SMILES:   OC1(c2c(N(CC=C)C1=O)cccc2)CC(=O)c1ccc(cc1)C
InChI:   InChI=1/C20H19NO3/c1-3-12-21-17-7-5-4-6-16(17)20(24,19(21)23)13-18(22)15-10-8-14(2)9-11-15/h3-11,24H,1,12-13H2,2H3/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)=82.5756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.376 g/mol  logS: -4.35216  SlogP: 3.29972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651489  Sterimol/B1: 2.67374  Sterimol/B2: 4.90476  Sterimol/B3: 5.59017
  Sterimol/B4: 6.00647  Sterimol/L: 15.7405 
 
 Surface and Volume Properties
  Accessible surface: 577.34  Positive charged surface: 327.327  Negative charged surface: 250.012  Volume: 317.125
  Hydrophobic surface: 452.008  Hydrophilic surface: 125.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.