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


ASINEX-ZINC00299844

 MMsINC code: MMs00113343
Type: Neutral
Formula: C21H21NO3
SMILES:   OC1(c2c(N(CC=C)C1=O)cccc2)CC(=O)c1ccc(cc1)CC
InChI:   InChI=1/C21H21NO3/c1-3-13-22-18-8-6-5-7-17(18)21(25,20(22)24)14-19(23)16-11-9-15(4-2)10-12-16/h3,5-12,25H,1,4,13-14H2,2H3/t21-/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)=82.6987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.403 g/mol  logS: -4.86738  SlogP: 3.55367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531254  Sterimol/B1: 3.54399  Sterimol/B2: 3.97692  Sterimol/B3: 5.59928
  Sterimol/B4: 5.97685  Sterimol/L: 17.1452 
 
 Surface and Volume Properties
  Accessible surface: 612.691  Positive charged surface: 358.53  Negative charged surface: 254.161  Volume: 333.875
  Hydrophobic surface: 463.384  Hydrophilic surface: 149.307
 
 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.