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COMGENEX-ZINC06724400

 MMsINC code: MMs01195030
Type: Neutral
Formula: C22H25FN2O2
SMILES:   Fc1ccc(cc1)C(CC(=O)NCCOC)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C22H25FN2O2/c1-3-25-15-20(18-6-4-5-7-21(18)25)19(14-22(26)24-12-13-27-2)16-8-10-17(23)11-9-16/h4-11,15,19H,3,12-14H2,1-2H3,(H,24,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.452 g/mol  logS: -4.0656  SlogP: 4.3513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198674  Sterimol/B1: 2.34896  Sterimol/B2: 3.0258  Sterimol/B3: 8.18004
  Sterimol/B4: 9.80712  Sterimol/L: 16.3483 
 
 Surface and Volume Properties
  Accessible surface: 676.475  Positive charged surface: 460.635  Negative charged surface: 210.729  Volume: 368.375
  Hydrophobic surface: 610.092  Hydrophilic surface: 66.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.