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


ENAMINE-ZINC02664090

 MMsINC code: MMs01284122
Type: Neutral
Formula: C17H19N3O3
SMILES:   O(C(C(=O)N)C)C(=O)\C=C\c1c(n(nc1C)-c1ccccc1)C
InChI:   InChI=1/C17H19N3O3/c1-11-15(9-10-16(21)23-13(3)17(18)22)12(2)20(19-11)14-7-5-4-6-8-14/h4-10,13H,1-3H3,(H2,18,22)/b10-9+/t13-/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)=76.7889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.357 g/mol  logS: -3.65889  SlogP: 1.91934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497372  Sterimol/B1: 2.32169  Sterimol/B2: 2.64387  Sterimol/B3: 4.84016
  Sterimol/B4: 6.72711  Sterimol/L: 18.6868 
 
 Surface and Volume Properties
  Accessible surface: 587.694  Positive charged surface: 340.058  Negative charged surface: 247.636  Volume: 306.25
  Hydrophobic surface: 410.605  Hydrophilic surface: 177.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.