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COMGENEX-ZINC06872650

 MMsINC code: MMs01219526
Type: Neutral
Formula: C21H21FN2O2
SMILES:   Fc1ccccc1C(=O)N(CC1ON=C(C1)c1ccccc1C)CC=C
InChI:   InChI=1/C21H21FN2O2/c1-3-12-24(21(25)18-10-6-7-11-19(18)22)14-16-13-20(23-26-16)17-9-5-4-8-15(17)2/h3-11,16H,1,12-14H2,2H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=142.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.409 g/mol  logS: -5.04771  SlogP: 3.95552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107969  Sterimol/B1: 2.08807  Sterimol/B2: 5.88162  Sterimol/B3: 6.53202
  Sterimol/B4: 6.57819  Sterimol/L: 16.024 
 
 Surface and Volume Properties
  Accessible surface: 611.474  Positive charged surface: 343.996  Negative charged surface: 267.478  Volume: 340.875
  Hydrophobic surface: 509.667  Hydrophilic surface: 101.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.