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PUBCHEM-ZINC03736285

 MMsINC code: MMs03063775
Type: Neutral
Formula: C19H19FN2O2
SMILES:   Fc1cc2c3c([nH]c2cc1)C(NCC3)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/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.371 g/mol  logS: -3.91571  SlogP: 3.65477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239024  Sterimol/B1: 2.17523  Sterimol/B2: 4.01262  Sterimol/B3: 6.22548
  Sterimol/B4: 6.67882  Sterimol/L: 14.8636 
 
 Surface and Volume Properties
  Accessible surface: 565.607  Positive charged surface: 392.22  Negative charged surface: 167.732  Volume: 305.875
  Hydrophobic surface: 529.273  Hydrophilic surface: 36.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03063776
PUBCHEM-ZINC03736285