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


MAYBRIDGE-ZINC00152892

 MMsINC code: MMs02142227
Type: Neutral
Formula: C17H19N3O3
SMILES:   o1nc(-c2ccccc2)c(N2C(=O)CCN(C(C)C)C2=O)c1C
InChI:   InChI=1/C17H19N3O3/c1-11(2)19-10-9-14(21)20(17(19)22)16-12(3)23-18-15(16)13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3

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)=80.4741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.357 g/mol  logS: -3.64362  SlogP: 3.21712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250297  Sterimol/B1: 2.52812  Sterimol/B2: 3.14036  Sterimol/B3: 5.572
  Sterimol/B4: 8.63492  Sterimol/L: 13.4537 
 
 Surface and Volume Properties
  Accessible surface: 518.584  Positive charged surface: 296.287  Negative charged surface: 222.298  Volume: 298.875
  Hydrophobic surface: 418.082  Hydrophilic surface: 100.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.