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PUBCHEM-ZINC03687760

 MMsINC code: MMs03042265
Type: Ionized
Formula: C20H24FN2O+
SMILES:   Fc1c2[nH]c(-c3ccccc3OCC)c(c2ccc1)CCCC[NH3+]
InChI:   InChI=1/C20H23FN2O/c1-2-24-18-12-4-3-9-16(18)19-14(8-5-6-13-22)15-10-7-11-17(21)20(15)23-19/h3-4,7,9-12,23H,2,5-6,8,13,22H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.423 g/mol  logS: -4.84807  SlogP: 3.93727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.380035  Sterimol/B1: 2.2133  Sterimol/B2: 4.05165  Sterimol/B3: 8.71489
  Sterimol/B4: 9.35119  Sterimol/L: 13.1913 
 
 Surface and Volume Properties
  Accessible surface: 622.119  Positive charged surface: 437.013  Negative charged surface: 180.756  Volume: 334.75
  Hydrophobic surface: 499.18  Hydrophilic surface: 122.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03042264
PUBCHEM-ZINC03687760