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ASINEX-ZINC02573285

 MMsINC code: MMs00275162
Type: Ionized
Formula: C16H19FNO+
SMILES:   Fc1ccc(cc1)C[NH2+]CCc1ccc(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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.332 g/mol  logS: -3.27572  SlogP: 2.40677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293001  Sterimol/B1: 2.67799  Sterimol/B2: 3.2072  Sterimol/B3: 3.67553
  Sterimol/B4: 4.58564  Sterimol/L: 18.8638 
 
 Surface and Volume Properties
  Accessible surface: 543.902  Positive charged surface: 363.336  Negative charged surface: 180.566  Volume: 269.75
  Hydrophobic surface: 503.753  Hydrophilic surface: 40.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00275161
ASINEX-ZINC02573285