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CHEMDIV-ZINC06783096

 MMsINC code: MMs01022714
Type: Neutral
Formula: C20H18FN3O2
SMILES:   Fc1ccc(cc1)-c1noc(c1)C(=O)N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C20H18FN3O2/c21-16-8-6-15(7-9-16)18-14-19(26-22-18)20(25)24-12-10-23(11-13-24)17-4-2-1-3-5-17/h1-9,14H,10-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.381 g/mol  logS: -4.78504  SlogP: 3.4431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304643  Sterimol/B1: 2.38268  Sterimol/B2: 3.17983  Sterimol/B3: 4.4776
  Sterimol/B4: 6.2701  Sterimol/L: 19.779 
 
 Surface and Volume Properties
  Accessible surface: 595.974  Positive charged surface: 341.697  Negative charged surface: 254.277  Volume: 329.25
  Hydrophobic surface: 518.814  Hydrophilic surface: 77.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.