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


PUBCHEM-ZINC06308030

 MMsINC code: MMs03668934
Type: Neutral
Formula: C19H24N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N/C)/CC(CC1=O)(C)C
InChI:   InChI=1/C19H24N2O4/c1-19(2)9-12(20-3)17(15(24)10-19)14(23)8-7-11-18-13(22)5-4-6-16(18)25-21-11/h17H,4-10H2,1-3H3/b20-12+/t17-/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)=69.6881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.411 g/mol  logS: -2.81668  SlogP: 2.77134  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0606891  Sterimol/B1: 2.68739  Sterimol/B2: 3.66434  Sterimol/B3: 4.76752
  Sterimol/B4: 5.78749  Sterimol/L: 17.0773 
 
 Surface and Volume Properties
  Accessible surface: 594.054  Positive charged surface: 408.006  Negative charged surface: 186.048  Volume: 331.75
  Hydrophobic surface: 450.527  Hydrophilic surface: 143.527
 
 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


MMs03668935
PUBCHEM-ZINC06308030