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


PUBCHEM-ZINC06565721

 MMsINC code: MMs03800739
Type: Neutral
Formula: C23H24N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N/Cc2ccccc2)/CCCC1=O
InChI:   InChI=1/C23H24N2O4/c26-18-9-4-8-16(24-14-15-6-2-1-3-7-15)22(18)20(28)13-12-17-23-19(27)10-5-11-21(23)29-25-17/h1-3,6-7,22H,4-5,8-14H2/b24-16+/t22-/m1/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)=89.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -3.55414  SlogP: 3.97204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0722954  Sterimol/B1: 2.47503  Sterimol/B2: 3.14574  Sterimol/B3: 4.25041
  Sterimol/B4: 10.8509  Sterimol/L: 15.6046 
 
 Surface and Volume Properties
  Accessible surface: 677.857  Positive charged surface: 425.807  Negative charged surface: 252.051  Volume: 375.125
  Hydrophobic surface: 557.011  Hydrophilic surface: 120.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs03800740
PUBCHEM-ZINC06565721


MMs03800741
PUBCHEM-ZINC06565721


MMs03800742
PUBCHEM-ZINC06565721