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KEYORGANICS-ZINC04118554

MMsINC code: MMs02125172

Type: Neutral
Formula: C20H19FN2O3
SMILES:   Fc1ccc(cc1)C(=O)CC(NCCc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C20H19FN2O3/c21-15-7-5-13(6-8-15)19(24)11-18(20(25)26)22-10-9-14-12-23-17-4-2-1-3-16(14)17/h1-8,12,18,22-23H,9-11H2,(H,25,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.3098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.381 g/mol  logS: -3.74874  SlogP: 3.16527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417553  Sterimol/B1: 2.52113  Sterimol/B2: 2.9199  Sterimol/B3: 4.17532
  Sterimol/B4: 8.97477  Sterimol/L: 17.7818 
 
 Surface and Volume Properties
  Accessible surface: 618.665  Positive charged surface: 350.226  Negative charged surface: 263.72  Volume: 331.875
  Hydrophobic surface: 455.021  Hydrophilic surface: 163.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.