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


CHEMDIV-ZINC06819815

 MMsINC code: MMs01043293
Type: Neutral
Formula: C20H18FN3O2
SMILES:   Fc1ccc(N(C(=O)Cn2ncc3c2-c2cc(ccc2OC3)C)C)cc1
InChI:   InChI=1/C20H18FN3O2/c1-13-3-8-18-17(9-13)20-14(12-26-18)10-22-24(20)11-19(25)23(2)16-6-4-15(21)5-7-16/h3-10H,11-12H2,1-2H3

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)=112.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.381 g/mol  logS: -4.94223  SlogP: 4.08582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158375  Sterimol/B1: 2.37963  Sterimol/B2: 3.53206  Sterimol/B3: 4.90169
  Sterimol/B4: 9.4448  Sterimol/L: 14.6385 
 
 Surface and Volume Properties
  Accessible surface: 573.5  Positive charged surface: 360.315  Negative charged surface: 213.185  Volume: 327.875
  Hydrophobic surface: 503.745  Hydrophilic surface: 69.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.