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


PUBCHEM-ZINC06565721

 MMsINC code: MMs03800742
Type: Tautomer
Formula: C23H24N2O4
SMILES:   o1nc(c2c1CCCC2=O)CC/C(/O)=C/1\C(=N\Cc2ccccc2)\CCCC\1=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/h1-3,6-7,28H,4-5,8-14H2/b22-20+,24-16+

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)=106.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -3.6558  SlogP: 4.59884  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0612732  Sterimol/B1: 2.26013  Sterimol/B2: 4.62284  Sterimol/B3: 4.89777
  Sterimol/B4: 5.89496  Sterimol/L: 18.6701 
 
 Surface and Volume Properties
  Accessible surface: 651.981  Positive charged surface: 419.291  Negative charged surface: 232.69  Volume: 378.125
  Hydrophobic surface: 538.183  Hydrophilic surface: 113.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:  
   
Parent related molecule:


MMs03800739
PUBCHEM-ZINC06565721