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PUBCHEM-ZINC03737499

 MMsINC code: MMs03064674
Type: Ionized
Formula: C19H20FN2O+
SMILES:   Fc1cc(cc(c1)C)C1[NH2+]CCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C19H19FN2O/c1-11-7-12(9-13(20)8-11)18-19-15(5-6-21-18)16-10-14(23-2)3-4-17(16)22-19/h3-4,7-10,18,21-22H,5-6H2,1-2H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.38 g/mol  logS: -4.31486  SlogP: 2.92839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740591  Sterimol/B1: 2.24055  Sterimol/B2: 2.84679  Sterimol/B3: 5.57941
  Sterimol/B4: 7.29759  Sterimol/L: 17.3122 
 
 Surface and Volume Properties
  Accessible surface: 566.634  Positive charged surface: 393.696  Negative charged surface: 167.451  Volume: 308.5
  Hydrophobic surface: 501.808  Hydrophilic surface: 64.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03064673
PUBCHEM-ZINC03737499