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


ASINEX-ZINC00069779

MMsINC code: MMs00068824

Type: Neutral
Formula: C17H17N3O2
SMILES:   O=C1CC(Cc2nc(ncc12)NC(=O)C)c1ccc(cc1)C
InChI:   InChI=1/C17H17N3O2/c1-10-3-5-12(6-4-10)13-7-15-14(16(22)8-13)9-18-17(20-15)19-11(2)21/h3-6,9,13H,7-8H2,1-2H3,(H,18,19,20,21)/t13-/m0/s1

Download   format file 
Drug Similarity  |  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)=40.8554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.342 g/mol  logS: -3.8004  SlogP: 2.65609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045914  Sterimol/B1: 2.83578  Sterimol/B2: 3.414  Sterimol/B3: 4.02469
  Sterimol/B4: 6.77624  Sterimol/L: 17.7799 
 
 Surface and Volume Properties
  Accessible surface: 542.395  Positive charged surface: 346.429  Negative charged surface: 195.966  Volume: 284.5
  Hydrophobic surface: 416.912  Hydrophilic surface: 125.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.