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PUBCHEM-ZINC05818689

 MMsINC code: MMs03397845
Type: Ionized
Formula: C16H21FN3O+
SMILES:   Fc1ccc(cc1)C(O)C[NH+]1CCc2n(C)c(nc2C1)C
InChI:   InChI=1/C16H20FN3O/c1-11-18-14-9-20(8-7-15(14)19(11)2)10-16(21)12-3-5-13(17)6-4-12/h3-6,16,21H,7-10H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.362 g/mol  logS: -2.07251  SlogP: 1.26329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448954  Sterimol/B1: 2.57184  Sterimol/B2: 3.25095  Sterimol/B3: 3.89198
  Sterimol/B4: 5.7131  Sterimol/L: 17.1502 
 
 Surface and Volume Properties
  Accessible surface: 540.254  Positive charged surface: 387.954  Negative charged surface: 152.301  Volume: 288
  Hydrophobic surface: 466.292  Hydrophilic surface: 73.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03397844
PUBCHEM-ZINC05818689