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


CHEMDIV-ZINC06724323

 MMsINC code: MMs01001850
Type: Neutral
Formula: C20H19N3O2
SMILES:   O1Cc2c(n(nc2)CC(=O)NCc2ccccc2)-c2cc(ccc12)C
InChI:   InChI=1/C20H19N3O2/c1-14-7-8-18-17(9-14)20-16(13-25-18)11-22-23(20)12-19(24)21-10-15-5-3-2-4-6-15/h2-9,11H,10,12-13H2,1H3,(H,21,24)

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)=83.0825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.391 g/mol  logS: -4.69728  SlogP: 3.86652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370322  Sterimol/B1: 2.36033  Sterimol/B2: 3.07256  Sterimol/B3: 3.43851
  Sterimol/B4: 9.14656  Sterimol/L: 16.3981 
 
 Surface and Volume Properties
  Accessible surface: 587.259  Positive charged surface: 376.478  Negative charged surface: 210.782  Volume: 324.75
  Hydrophobic surface: 498.932  Hydrophilic surface: 88.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.