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CHEMDIV-ZINC00239691

 MMsINC code: MMs00845134
Type: Neutral
Formula: C18H17FN2O2
SMILES:   Fc1ccc(cc1)-c1c([nH]nc1C)-c1ccc(OCC)cc1O
InChI:   InChI=1/C18H17FN2O2/c1-3-23-14-8-9-15(16(22)10-14)18-17(11(2)20-21-18)12-4-6-13(19)7-5-12/h4-10,22H,3H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=75.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.344 g/mol  logS: -5.26649  SlogP: 4.29552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986368  Sterimol/B1: 3.70711  Sterimol/B2: 4.13551  Sterimol/B3: 5.56358
  Sterimol/B4: 5.62392  Sterimol/L: 15.3726 
 
 Surface and Volume Properties
  Accessible surface: 549.058  Positive charged surface: 338.882  Negative charged surface: 210.175  Volume: 296.25
  Hydrophobic surface: 436.815  Hydrophilic surface: 112.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.