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CHEMBRIDGE-ZINC02901107

 MMsINC code: MMs00739026
Type: Neutral
Formula: C14H17FN2O
SMILES:   Fc1ccc(OCCCCCn2ccnc2)cc1
InChI:   InChI=1/C14H17FN2O/c15-13-4-6-14(7-5-13)18-11-3-1-2-9-17-10-8-16-12-17/h4-8,10,12H,1-3,9,11H2

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Potential Energy
Epot(MMFF94)=33.6505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.301 g/mol  logS: -2.62812  SlogP: 3.5379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316566  Sterimol/B1: 2.53817  Sterimol/B2: 3.57926  Sterimol/B3: 3.62655
  Sterimol/B4: 5.24107  Sterimol/L: 18.1457 
 
 Surface and Volume Properties
  Accessible surface: 511.012  Positive charged surface: 351.998  Negative charged surface: 159.013  Volume: 248.75
  Hydrophobic surface: 469.16  Hydrophilic surface: 41.852
 
 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.