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


PUBCHEM-ZINC04678925

 MMsINC code: MMs03154119
Type: Neutral
Formula: C22H24N2O3
SMILES:   O(CCOc1ccc(cc1)C(CC)C)c1ccccc1\C=C(/C(=O)N)\C#N
InChI:   InChI=1/C22H24N2O3/c1-3-16(2)17-8-10-20(11-9-17)26-12-13-27-21-7-5-4-6-18(21)14-19(15-23)22(24)25/h4-11,14,16H,3,12-13H2,1-2H3,(H2,24,25)/b19-14-/t16-/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)=105.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -6.44446  SlogP: 4.05018  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0412717  Sterimol/B1: 3.13086  Sterimol/B2: 4.09842  Sterimol/B3: 5.14083
  Sterimol/B4: 6.65337  Sterimol/L: 19.1655 
 
 Surface and Volume Properties
  Accessible surface: 685.753  Positive charged surface: 437.396  Negative charged surface: 248.357  Volume: 367.25
  Hydrophobic surface: 485.062  Hydrophilic surface: 200.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.