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


PUBCHEM-ZINC00539673

 MMsINC code: MMs02700884
Type: Neutral
Formula: C19H21N3O2
SMILES:   O(C)c1ccc(NC2=NC(=O)N3C(=C2)C2=C(CCCC2)CC3)cc1
InChI:   InChI=1/C19H21N3O2/c1-24-15-8-6-14(7-9-15)20-18-12-17-16-5-3-2-4-13(16)10-11-22(17)19(23)21-18/h6-9,12H,2-5,10-11H2,1H3,(H,20,21,23)

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)=54.9255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.396 g/mol  logS: -4.3872  SlogP: 4.0994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276874  Sterimol/B1: 2.82787  Sterimol/B2: 3.66163  Sterimol/B3: 3.69192
  Sterimol/B4: 5.66632  Sterimol/L: 18.2162 
 
 Surface and Volume Properties
  Accessible surface: 574.479  Positive charged surface: 418.074  Negative charged surface: 156.405  Volume: 313.75
  Hydrophobic surface: 487.835  Hydrophilic surface: 86.644
 
 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.