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


KEYORGANICS-ZINC01386790

MMsINC code: MMs02096781

Type: Neutral
Formula: C19H21N3O2
SMILES:   O(C)c1cc2c(ncnc2Nc2ccc(cc2)C(C)C)cc1OC
InChI:   InChI=1/C19H21N3O2/c1-12(2)13-5-7-14(8-6-13)22-19-15-9-17(23-3)18(24-4)10-16(15)20-11-21-19/h5-12H,1-4H3,(H,20,21,22)

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)=101.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.396 g/mol  logS: -5.67112  SlogP: 4.514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272813  Sterimol/B1: 2.48882  Sterimol/B2: 4.15412  Sterimol/B3: 5.05969
  Sterimol/B4: 6.09952  Sterimol/L: 18.5412 
 
 Surface and Volume Properties
  Accessible surface: 593.966  Positive charged surface: 440.644  Negative charged surface: 147.743  Volume: 318.125
  Hydrophobic surface: 466.987  Hydrophilic surface: 126.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.