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PUBCHEM-ZINC03033909

 MMsINC code: MMs02983574
Type: Neutral
Formula: C20H20FN3O
SMILES:   Fc1ccc(cc1)CNC(=O)c1cc2nc(CC)c(nc2cc1)CC
InChI:   InChI=1/C20H20FN3O/c1-3-16-17(4-2)24-19-11-14(7-10-18(19)23-16)20(25)22-12-13-5-8-15(21)9-6-13/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)=76.983 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: 0.0386059  Sterimol/B1: 2.19662  Sterimol/B2: 2.8853  Sterimol/B3: 4.63374
  Sterimol/B4: 6.47474  Sterimol/L: 18.4387 
 
 Surface and Volume Properties
  Accessible surface: 623.997  Positive charged surface: 366.033  Negative charged surface: 257.965  Volume: 327.875
  Hydrophobic surface: 500.521  Hydrophilic surface: 123.476
 
 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.