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


PUBCHEM-ZINC06311212

 MMsINC code: MMs03669852
Type: Neutral
Formula: C25H28N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C=1/C(=N/CCC)/CC(CC=1O)c1ccccc1
InChI:   InChI=1/C25H28N2O4/c1-2-13-26-19-14-17(16-7-4-3-5-8-16)15-22(30)24(19)21(29)12-11-18-25-20(28)9-6-10-23(25)31-27-18/h3-5,7-8,17,30H,2,6,9-15H2,1H3/b26-19+/t17-/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)=94.2565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -3.91904  SlogP: 4.93594  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0776287  Sterimol/B1: 2.20269  Sterimol/B2: 3.75272  Sterimol/B3: 5.21902
  Sterimol/B4: 10.0373  Sterimol/L: 19.2009 
 
 Surface and Volume Properties
  Accessible surface: 721.714  Positive charged surface: 456.207  Negative charged surface: 265.507  Volume: 411.375
  Hydrophobic surface: 586.326  Hydrophilic surface: 135.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03669853
PUBCHEM-ZINC06311212