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ASINEX-ZINC04891798

 MMsINC code: MMs00396096
Type: Ionized
Formula: C16H19FNO2+
SMILES:   Fc1ccc(cc1)C[NH2+]Cc1cc(OC)cc(OC)c1
InChI:   InChI=1/C16H18FNO2/c1-19-15-7-13(8-16(9-15)20-2)11-18-10-12-3-5-14(17)6-4-12/h3-9,18H,10-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.331 g/mol  logS: -3.26463  SlogP: 2.6393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102634  Sterimol/B1: 2.54433  Sterimol/B2: 3.27639  Sterimol/B3: 4.7816
  Sterimol/B4: 7.62884  Sterimol/L: 15.09 
 
 Surface and Volume Properties
  Accessible surface: 552.095  Positive charged surface: 394.556  Negative charged surface: 157.539  Volume: 279.125
  Hydrophobic surface: 504.525  Hydrophilic surface: 47.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00396095
ASINEX-ZINC04891798