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PUBCHEM-ZINC03735272

 MMsINC code: MMs03063448
Type: Ionized
Formula: C20H22FN2O3+
SMILES:   Fc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cc(OC)c(OC)cc1OC
InChI:   InChI=1/C20H21FN2O3/c1-24-16-10-18(26-3)17(25-2)9-14(16)19-20-12(6-7-22-19)13-8-11(21)4-5-15(13)23-20/h4-5,8-10,19,22-23H,6-7H2,1-3H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.405 g/mol  logS: -3.9417  SlogP: 2.63717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15168  Sterimol/B1: 2.30276  Sterimol/B2: 2.49751  Sterimol/B3: 5.95845
  Sterimol/B4: 8.54252  Sterimol/L: 16.2912 
 
 Surface and Volume Properties
  Accessible surface: 615.038  Positive charged surface: 485.869  Negative charged surface: 124.669  Volume: 339.75
  Hydrophobic surface: 546.022  Hydrophilic surface: 69.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs03063447
PUBCHEM-ZINC03735272