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


ASINEX-ZINC04851876

 MMsINC code: MMs00382264
Type: Neutral
Formula: C22H21NO3
SMILES:   OC(=O)C1C2CC(C=C2)C1C(=O)NC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H21NO3/c24-21(18-16-11-12-17(13-16)19(18)22(25)26)23-20(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,16-20H,13H2,(H,23,24)(H,25,26)/t16-,17+,18+,19+/m1/s1

Download   format file 
Drug Similarity  |  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)=78.1877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.414 g/mol  logS: -3.63939  SlogP: 3.5106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204906  Sterimol/B1: 2.18739  Sterimol/B2: 4.33262  Sterimol/B3: 4.39267
  Sterimol/B4: 8.83791  Sterimol/L: 14.2911 
 
 Surface and Volume Properties
  Accessible surface: 596.858  Positive charged surface: 344.823  Negative charged surface: 252.034  Volume: 340.75
  Hydrophobic surface: 468.61  Hydrophilic surface: 128.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00382265
ASINEX-ZINC04851876