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


ASINEX-ZINC00565135

 MMsINC code: MMs00139798
Type: Neutral
Formula: C21H23NO3
SMILES:   OC1(c2c(N(CCC)C1=O)cccc2)CC(=O)c1ccc(cc1)CC
InChI:   InChI=1/C21H23NO3/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/h5-12,25H,3-4,13-14H2,1-2H3/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)=77.7864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.419 g/mol  logS: -4.90013  SlogP: 3.77767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521586  Sterimol/B1: 2.3475  Sterimol/B2: 2.97311  Sterimol/B3: 4.67827
  Sterimol/B4: 9.09613  Sterimol/L: 18.0833 
 
 Surface and Volume Properties
  Accessible surface: 617.3  Positive charged surface: 382.617  Negative charged surface: 234.683  Volume: 338.125
  Hydrophobic surface: 499.953  Hydrophilic surface: 117.347
 
 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.