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PUBCHEM-ZINC03736285

 MMsINC code: MMs03063776
Type: Ionized
Formula: C19H20FN2O2+
SMILES:   Fc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cc(OC)ccc1OC
InChI:   InChI=1/C19H19FN2O2/c1-23-12-4-6-17(24-2)15(10-12)18-19-13(7-8-21-18)14-9-11(20)3-5-16(14)22-19/h3-6,9-10,18,21-22H,7-8H2,1-2H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.379 g/mol  logS: -3.89132  SlogP: 2.62857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207847  Sterimol/B1: 2.36551  Sterimol/B2: 2.63723  Sterimol/B3: 5.7485
  Sterimol/B4: 8.61334  Sterimol/L: 14.1706 
 
 Surface and Volume Properties
  Accessible surface: 576.358  Positive charged surface: 426.505  Negative charged surface: 144.123  Volume: 313.5
  Hydrophobic surface: 513.052  Hydrophilic surface: 63.306
 
 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:


MMs03063775
PUBCHEM-ZINC03736285