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COMGENEX-ZINC06712728

 MMsINC code: MMs01192054
Type: Neutral
Formula: C22H23FN2O
SMILES:   Fc1ccc(cc1)C(CC(=O)NC1CC1)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C22H23FN2O/c1-2-25-14-20(18-5-3-4-6-21(18)25)19(13-22(26)24-17-11-12-17)15-7-9-16(23)10-8-15/h3-10,14,17,19H,2,11-13H2,1H3,(H,24,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.437 g/mol  logS: -4.47534  SlogP: 4.8673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193174  Sterimol/B1: 2.86549  Sterimol/B2: 5.25876  Sterimol/B3: 6.29809
  Sterimol/B4: 6.63813  Sterimol/L: 15.4425 
 
 Surface and Volume Properties
  Accessible surface: 626.666  Positive charged surface: 384.897  Negative charged surface: 238.044  Volume: 353
  Hydrophobic surface: 521.622  Hydrophilic surface: 105.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.