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CHEMDIV-ZINC06917918

 MMsINC code: MMs01062088
Type: Neutral
Formula: C20H20FN3O
SMILES:   Fc1ccccc1CNC(=O)c1cc2nc(CC)c(nc2cc1)CC
InChI:   InChI=1/C20H20FN3O/c1-3-16-17(4-2)24-19-11-13(9-10-18(19)23-16)20(25)22-12-14-7-5-6-8-15(14)21/h5-11H,3-4,12H2,1-2H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.398 g/mol  logS: -3.92341  SlogP: 4.09004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405367  Sterimol/B1: 2.17775  Sterimol/B2: 2.76155  Sterimol/B3: 4.82982
  Sterimol/B4: 6.45747  Sterimol/L: 18.2135 
 
 Surface and Volume Properties
  Accessible surface: 619.929  Positive charged surface: 369.043  Negative charged surface: 250.886  Volume: 329.75
  Hydrophobic surface: 497.778  Hydrophilic surface: 122.151
 
 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
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Ions/Tautomers related molecules: no related molecules available.