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PUBCHEM-ZINC02948290

 MMsINC code: MMs02964775
Type: Neutral
Formula: C16H21FN2O
SMILES:   Fc1ccccc1OCCCCCn1nc(cc1C)C
InChI:   InChI=1/C16H21FN2O/c1-13-12-14(2)19(18-13)10-6-3-7-11-20-16-9-5-4-8-15(16)17/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.355 g/mol  logS: -3.08672  SlogP: 4.15474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457109  Sterimol/B1: 2.47139  Sterimol/B2: 3.18875  Sterimol/B3: 4.12495
  Sterimol/B4: 6.22933  Sterimol/L: 18.8682 
 
 Surface and Volume Properties
  Accessible surface: 571.069  Positive charged surface: 372.159  Negative charged surface: 198.91  Volume: 284.125
  Hydrophobic surface: 544.988  Hydrophilic surface: 26.081
 
 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.