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PUBCHEM-ZINC00223196

 MMsINC code: MMs02642001
Type: Neutral
Formula: C20H19FN2O2
SMILES:   Fc1ccc(cc1)C(NC(=O)CCC)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C20H19FN2O2/c1-2-4-17(24)23-18(14-6-9-15(21)10-7-14)16-11-8-13-5-3-12-22-19(13)20(16)25/h3,5-12,18,25H,2,4H2,1H3,(H,23,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.382 g/mol  logS: -4.54483  SlogP: 4.1807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133775  Sterimol/B1: 2.52613  Sterimol/B2: 4.13351  Sterimol/B3: 4.27905
  Sterimol/B4: 9.22408  Sterimol/L: 16.6915 
 
 Surface and Volume Properties
  Accessible surface: 586.638  Positive charged surface: 362.804  Negative charged surface: 218.707  Volume: 324.25
  Hydrophobic surface: 483.629  Hydrophilic surface: 103.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.