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PUBCHEM-ZINC03686041

 MMsINC code: MMs03041400
Type: Neutral
Formula: C20H23FN2O
SMILES:   Fc1cc2c([nH]c(-c3ccc(OCC)cc3)c2CCCCN)cc1
InChI:   InChI=1/C20H23FN2O/c1-2-24-16-9-6-14(7-10-16)20-17(5-3-4-12-22)18-13-15(21)8-11-19(18)23-20/h6-11,13,23H,2-5,12,22H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.415 g/mol  logS: -4.87246  SlogP: 4.65407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726314  Sterimol/B1: 2.97513  Sterimol/B2: 4.11543  Sterimol/B3: 5.54545
  Sterimol/B4: 7.94023  Sterimol/L: 17.2645 
 
 Surface and Volume Properties
  Accessible surface: 624.899  Positive charged surface: 413.482  Negative charged surface: 206.738  Volume: 330.125
  Hydrophobic surface: 503.329  Hydrophilic surface: 121.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03041401
PUBCHEM-ZINC03686041