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


PUBCHEM-ZINC00008960

 MMsINC code: MMs02626373
Type: Neutral
Formula: C17H17N3O2
SMILES:   O=C1Nc2c(cc(NC(=O)CN(C)C)cc2)-c2c1cccc2
InChI:   InChI=1/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)

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)=96.9698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.342 g/mol  logS: -4.23573  SlogP: 2.4194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154128  Sterimol/B1: 2.61754  Sterimol/B2: 2.62366  Sterimol/B3: 3.66521
  Sterimol/B4: 7.26556  Sterimol/L: 15.4184 
 
 Surface and Volume Properties
  Accessible surface: 529.49  Positive charged surface: 351.329  Negative charged surface: 165.646  Volume: 284.5
  Hydrophobic surface: 420.412  Hydrophilic surface: 109.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.