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ASINEX-ZINC02573288

 MMsINC code: MMs00275164
Type: Ionized
Formula: C17H21FNO2+
SMILES:   Fc1cc(ccc1)CC[NH2+]Cc1ccc(OC)cc1OC
InChI:   InChI=1/C17H20FNO2/c1-20-16-7-6-14(17(11-16)21-2)12-19-9-8-13-4-3-5-15(18)10-13/h3-7,10-11,19H,8-9,12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.358 g/mol  logS: -3.3261  SlogP: 2.41537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331186  Sterimol/B1: 2.867  Sterimol/B2: 3.36169  Sterimol/B3: 3.74322
  Sterimol/B4: 5.85397  Sterimol/L: 18.8605 
 
 Surface and Volume Properties
  Accessible surface: 573.045  Positive charged surface: 412.366  Negative charged surface: 160.679  Volume: 294
  Hydrophobic surface: 540.013  Hydrophilic surface: 33.032
 
 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:


MMs00275163
ASINEX-ZINC02573288