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ASINEX-ZINC02573298

 MMsINC code: MMs00275175
Type: Neutral
Formula: C16H18FNO
SMILES:   Fc1ccc(cc1)CCNCc1ccc(OC)cc1
InChI:   InChI=1/C16H18FNO/c1-19-16-8-4-14(5-9-16)12-18-11-10-13-2-6-15(17)7-3-13/h2-9,18H,10-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.324 g/mol  logS: -3.30011  SlogP: 3.43297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296445  Sterimol/B1: 2.54461  Sterimol/B2: 3.08039  Sterimol/B3: 3.82691
  Sterimol/B4: 4.80231  Sterimol/L: 18.666 
 
 Surface and Volume Properties
  Accessible surface: 538.336  Positive charged surface: 348.25  Negative charged surface: 190.086  Volume: 265.125
  Hydrophobic surface: 506.745  Hydrophilic surface: 31.591
 
 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


MMs00275176
ASINEX-ZINC02573298