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PUBCHEM-ZINC03738147

 MMsINC code: MMs03065168
Type: Ionized
Formula: C21H26FN3O+2
SMILES:   Fc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ccc(OCC[NH+](C)C)cc1
InChI:   InChI=1/C21H24FN3O/c1-25(2)11-12-26-16-6-3-14(4-7-16)20-21-17(9-10-23-20)18-13-15(22)5-8-19(18)24-21/h3-8,13,20,23-24H,9-12H2,1-2H3/p+2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.457 g/mol  logS: -3.71444  SlogP: 1.13467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536678  Sterimol/B1: 3.39093  Sterimol/B2: 3.9673  Sterimol/B3: 4.03897
  Sterimol/B4: 7.35927  Sterimol/L: 18.6097 
 
 Surface and Volume Properties
  Accessible surface: 646.635  Positive charged surface: 490.639  Negative charged surface: 150.792  Volume: 358.625
  Hydrophobic surface: 538.315  Hydrophilic surface: 108.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs03065167
PUBCHEM-ZINC03738147