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


ASINEX-ZINC00085894

 MMsINC code: MMs00072355
Type: Neutral
Formula: C22H23NO3
SMILES:   OC1(c2c(N(CC=C)C1=O)cccc2)CC(=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H23NO3/c1-4-13-23-19-8-6-5-7-18(19)22(26,21(23)25)14-20(24)17-11-9-16(10-12-17)15(2)3/h4-12,15,26H,1,13-14H2,2-3H3/t22-/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)=89.4275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.43 g/mol  logS: -5.3826  SlogP: 4.1147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661473  Sterimol/B1: 3.8412  Sterimol/B2: 4.07804  Sterimol/B3: 5.19364
  Sterimol/B4: 6.3878  Sterimol/L: 17.0847 
 
 Surface and Volume Properties
  Accessible surface: 631.76  Positive charged surface: 377.754  Negative charged surface: 254.006  Volume: 353
  Hydrophobic surface: 466.097  Hydrophilic surface: 165.663
 
 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.