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PUBCHEM-ZINC03678551

 MMsINC code: MMs03040050
Type: Neutral
Formula: C20H19FN2O3
SMILES:   Fc1cc(C2NC(Cc3c2[nH]c2c3cccc2)C(OC)=O)c(OC)cc1
InChI:   InChI=1/C20H19FN2O3/c1-25-17-8-7-11(21)9-14(17)19-18-13(10-16(23-19)20(24)26-2)12-5-3-4-6-15(12)22-18/h3-9,16,19,22-23H,10H2,1-2H3/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.381 g/mol  logS: -4.2735  SlogP: 3.18777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330995  Sterimol/B1: 2.44778  Sterimol/B2: 5.72655  Sterimol/B3: 6.3516
  Sterimol/B4: 7.56687  Sterimol/L: 13.158 
 
 Surface and Volume Properties
  Accessible surface: 579.417  Positive charged surface: 392.856  Negative charged surface: 182.439  Volume: 326.75
  Hydrophobic surface: 528.442  Hydrophilic surface: 50.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03040051
PUBCHEM-ZINC03678551