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


ASINEX-ZINC00134962

 MMsINC code: MMs00080917
Type: Neutral
Formula: C19H19NO3
SMILES:   OC1(c2c(N(CC)C1=O)cccc2)CC(=O)c1ccc(cc1)C
InChI:   InChI=1/C19H19NO3/c1-3-20-16-7-5-4-6-15(16)19(23,18(20)22)12-17(21)14-10-8-13(2)9-11-14/h4-11,23H,3,12H2,1-2H3/t19-/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)=82.4778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.365 g/mol  logS: -4.18314  SlogP: 3.13362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100598  Sterimol/B1: 2.19939  Sterimol/B2: 2.3918  Sterimol/B3: 5.8058
  Sterimol/B4: 8.20255  Sterimol/L: 15.7718 
 
 Surface and Volume Properties
  Accessible surface: 558.987  Positive charged surface: 332.893  Negative charged surface: 226.094  Volume: 302.375
  Hydrophobic surface: 466.203  Hydrophilic surface: 92.784
 
 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.