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PUBCHEM-ZINC03686051

 MMsINC code: MMs03041413
Type: Ionized
Formula: C20H24FN2O2+
SMILES:   Fc1cc2c([nH]c(-c3cccc(OC)c3OC)c2CCCC[NH3+])cc1
InChI:   InChI=1/C20H23FN2O2/c1-24-18-8-5-7-15(20(18)25-2)19-14(6-3-4-11-22)16-12-13(21)9-10-17(16)23-19/h5,7-10,12,23H,3-4,6,11,22H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.422 g/mol  logS: -4.57124  SlogP: 3.55577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132186  Sterimol/B1: 3.93806  Sterimol/B2: 4.06514  Sterimol/B3: 4.94397
  Sterimol/B4: 8.94788  Sterimol/L: 14.3325 
 
 Surface and Volume Properties
  Accessible surface: 618.084  Positive charged surface: 463.296  Negative charged surface: 151.07  Volume: 340.875
  Hydrophobic surface: 507.743  Hydrophilic surface: 110.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03041412
PUBCHEM-ZINC03686051