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


PUBCHEM-ZINC06308272

 MMsINC code: MMs03669117
Type: Neutral
Formula: C25H28N2O4
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N/Cc1ccccc1)\C1C(=O)CC(CC1=O)(C)C
InChI:   InChI=1/C25H28N2O4/c1-25(2)13-20(29)23(21(30)14-25)17(26-15-16-7-4-3-5-8-16)11-12-18-24-19(28)9-6-10-22(24)31-27-18/h3-5,7-8,23H,6,9-15H2,1-2H3/b26-17+

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)=90.4747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -4.58458  SlogP: 4.60814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10267  Sterimol/B1: 3.03694  Sterimol/B2: 3.57899  Sterimol/B3: 4.64565
  Sterimol/B4: 9.11845  Sterimol/L: 16.3039 
 
 Surface and Volume Properties
  Accessible surface: 663.169  Positive charged surface: 397.232  Negative charged surface: 265.936  Volume: 408.75
  Hydrophobic surface: 519.501  Hydrophilic surface: 143.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   

Ions/Tautomers related molecules


MMs03669118
PUBCHEM-ZINC06308272