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CHEMDIV-ZINC02388708

 MMsINC code: MMs00874912
Type: Neutral
Formula: C17H20FNO
SMILES:   Fc1ccc(cc1)CCNCc1ccc(OCC)cc1
InChI:   InChI=1/C17H20FNO/c1-2-20-17-9-5-15(6-10-17)13-19-12-11-14-3-7-16(18)8-4-14/h3-10,19H,2,11-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.351 g/mol  logS: -3.62732  SlogP: 3.82307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274688  Sterimol/B1: 2.48291  Sterimol/B2: 3.4803  Sterimol/B3: 4.04519
  Sterimol/B4: 4.52505  Sterimol/L: 19.6672 
 
 Surface and Volume Properties
  Accessible surface: 569.996  Positive charged surface: 360.718  Negative charged surface: 209.278  Volume: 283.5
  Hydrophobic surface: 518.021  Hydrophilic surface: 51.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00874913
CHEMDIV-ZINC02388708