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PUBCHEM-ZINC06258177

 MMsINC code: MMs03643883
Type: Neutral
Formula: C22H21FN2O2
SMILES:   Fc1ccc(cc1)C(N1CC(CCC1)C(O)=O)c1nc2c(cc1)cccc2
InChI:   InChI=1/C22H21FN2O2/c23-18-10-7-16(8-11-18)21(25-13-3-5-17(14-25)22(26)27)20-12-9-15-4-1-2-6-19(15)24-20/h1-2,4,6-12,17,21H,3,5,13-14H2,(H,26,27)/t17-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.42 g/mol  logS: -4.36537  SlogP: 4.3554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213416  Sterimol/B1: 3.64637  Sterimol/B2: 4.66048  Sterimol/B3: 6.72888
  Sterimol/B4: 7.76383  Sterimol/L: 13.9447 
 
 Surface and Volume Properties
  Accessible surface: 604.905  Positive charged surface: 349.788  Negative charged surface: 249.582  Volume: 347.875
  Hydrophobic surface: 510.52  Hydrophilic surface: 94.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.