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


ENAMINE-ZINC05870536

 MMsINC code: MMs01644074
Type: Neutral
Formula: C21H21NO2
SMILES:   O1C(=N\C(=C\c2ccc(cc2)C(C)(C)C)\C1=O)c1ccc(cc1)C
InChI:   InChI=1/C21H21NO2/c1-14-5-9-16(10-6-14)19-22-18(20(23)24-19)13-15-7-11-17(12-8-15)21(2,3)4/h5-13H,1-4H3/b18-13-

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)=109.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.404 g/mol  logS: -7.55051  SlogP: 4.63702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026897  Sterimol/B1: 2.35644  Sterimol/B2: 3.61369  Sterimol/B3: 3.628
  Sterimol/B4: 9.38597  Sterimol/L: 16.807 
 
 Surface and Volume Properties
  Accessible surface: 593.784  Positive charged surface: 343.735  Negative charged surface: 250.049  Volume: 329.125
  Hydrophobic surface: 463.303  Hydrophilic surface: 130.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.