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


PUBCHEM-ZINC06565781

 MMsINC code: MMs03800861
Type: Neutral
Formula: C22H22N2O4
SMILES:   o1nc(c2c1CC(CC2=O)c1ccccc1)CCC(=O)C1C(=N)CCCC1=O
InChI:   InChI=1/C22H22N2O4/c23-15-7-4-8-17(25)21(15)18(26)10-9-16-22-19(27)11-14(12-20(22)28-24-16)13-5-2-1-3-6-13/h1-3,5-6,14,21,23H,4,7-12H2/b23-15-/t14-,21+/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)=73.5239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -3.39439  SlogP: 3.47791  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0518205  Sterimol/B1: 2.6583  Sterimol/B2: 3.28236  Sterimol/B3: 4.44553
  Sterimol/B4: 6.15798  Sterimol/L: 20.1733 
 
 Surface and Volume Properties
  Accessible surface: 643.274  Positive charged surface: 372.863  Negative charged surface: 270.411  Volume: 354.875
  Hydrophobic surface: 491.648  Hydrophilic surface: 151.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03800862
PUBCHEM-ZINC06565781


MMs03800865
PUBCHEM-ZINC06565781


MMs03800863
PUBCHEM-ZINC06565781


MMs03800864
PUBCHEM-ZINC06565781