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


ASINEX-ZINC04968225

 MMsINC code: MMs00417101
Type: Neutral
Formula: C19H25N3O5
SMILES:   O(C)c1cc(ccc1OC)C1=NN(CC(=O)NCCCOCC)C(=O)C=C1
InChI:   InChI=1/C19H25N3O5/c1-4-27-11-5-10-20-18(23)13-22-19(24)9-7-15(21-22)14-6-8-16(25-2)17(12-14)26-3/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,20,23)

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)=112.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.425 g/mol  logS: -3.56267  SlogP: 1.3491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362266  Sterimol/B1: 3.33228  Sterimol/B2: 3.92151  Sterimol/B3: 4.13711
  Sterimol/B4: 7.93192  Sterimol/L: 21.7756 
 
 Surface and Volume Properties
  Accessible surface: 708.115  Positive charged surface: 530.836  Negative charged surface: 177.279  Volume: 362.875
  Hydrophobic surface: 561.368  Hydrophilic surface: 146.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: no related molecules available.