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CHEMDIV-ZINC03898218

 MMsINC code: MMs00918152
Type: Neutral
Formula: C21H17FN2O
SMILES:   Fc1ccc(cc1)C1N(N=C(C1)c1ccc(O)cc1)c1ccccc1
InChI:   InChI=1/C21H17FN2O/c22-17-10-6-16(7-11-17)21-14-20(15-8-12-19(25)13-9-15)23-24(21)18-4-2-1-3-5-18/h1-13,21,25H,14H2/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=97.1453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.378 g/mol  logS: -5.11298  SlogP: 4.9825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915995  Sterimol/B1: 2.86625  Sterimol/B2: 3.5193  Sterimol/B3: 4.56171
  Sterimol/B4: 8.75507  Sterimol/L: 15.3824 
 
 Surface and Volume Properties
  Accessible surface: 579.253  Positive charged surface: 317.831  Negative charged surface: 261.422  Volume: 320.625
  Hydrophobic surface: 516.919  Hydrophilic surface: 62.334
 
 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.