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COMGENEX-ZINC06872783

 MMsINC code: MMs01219626
Type: Neutral
Formula: C21H23F2N3O2
SMILES:   Fc1cc(F)ccc1CN(CC1ON=C(C1)c1ccccc1)C(=O)NC(C)C
InChI:   InChI=1/C21H23F2N3O2/c1-14(2)24-21(27)26(12-16-8-9-17(22)10-19(16)23)13-18-11-20(25-28-18)15-6-4-3-5-7-15/h3-10,14,18H,11-13H2,1-2H3,(H,24,27)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=52.9292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.43 g/mol  logS: -4.86818  SlogP: 4.3444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571354  Sterimol/B1: 2.55242  Sterimol/B2: 3.13863  Sterimol/B3: 4.19285
  Sterimol/B4: 10.0091  Sterimol/L: 18.0705 
 
 Surface and Volume Properties
  Accessible surface: 648.212  Positive charged surface: 387.039  Negative charged surface: 261.173  Volume: 365.125
  Hydrophobic surface: 554.575  Hydrophilic surface: 93.637
 
 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.