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NCID-ZINC01729456

 MMsINC code: MMs02352540
Type: Neutral
Formula: C18H15FN2
SMILES:   Fc1ccc(cc1)-c1n[nH]c-2c1CCCc1c-2cccc1
InChI:   InChI=1/C18H15FN2/c19-14-10-8-13(9-11-14)17-16-7-3-5-12-4-1-2-6-15(12)18(16)21-20-17/h1-2,4,6,8-11H,3,5,7H2,(H,20,21)

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Potential Energy
Epot(MMFF94)=77.9322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.33 g/mol  logS: -5.95383  SlogP: 4.37144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527057  Sterimol/B1: 2.54127  Sterimol/B2: 3.87108  Sterimol/B3: 4.1031
  Sterimol/B4: 4.46036  Sterimol/L: 15.2803 
 
 Surface and Volume Properties
  Accessible surface: 488.302  Positive charged surface: 277.408  Negative charged surface: 210.894  Volume: 267.625
  Hydrophobic surface: 430.097  Hydrophilic surface: 58.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.