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ASINEX-ZINC02573285

 MMsINC code: MMs00275161
Type: Neutral
Formula: C16H18FNO
SMILES:   Fc1ccc(cc1)CNCCc1ccc(OC)cc1
InChI:   InChI=1/C16H18FNO/c1-19-16-8-4-13(5-9-16)10-11-18-12-14-2-6-15(17)7-3-14/h2-9,18H,10-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0811 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: 0.0287202  Sterimol/B1: 2.62025  Sterimol/B2: 3.06918  Sterimol/B3: 3.70533
  Sterimol/B4: 4.79649  Sterimol/L: 18.6688 
 
 Surface and Volume Properties
  Accessible surface: 535.422  Positive charged surface: 347.747  Negative charged surface: 187.675  Volume: 264.75
  Hydrophobic surface: 504.297  Hydrophilic surface: 31.125
 
 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


MMs00275162
ASINEX-ZINC02573285