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PUBCHEM-ZINC03782856

 MMsINC code: MMs03075977
Type: Ionized
Formula: C20H25FN3O2+
SMILES:   Fc1cc(O)ccc1C(O)C[NH2+]C(CCn1c2c(nc1)cccc2)(C)C
InChI:   InChI=1/C20H24FN3O2/c1-20(2,9-10-24-13-22-17-5-3-4-6-18(17)24)23-12-19(26)15-8-7-14(25)11-16(15)21/h3-8,11,13,19,23,25-26H,9-10,12H2,1-2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.437 g/mol  logS: -3.79572  SlogP: 2.7086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609936  Sterimol/B1: 2.09898  Sterimol/B2: 3.29382  Sterimol/B3: 4.48853
  Sterimol/B4: 7.2447  Sterimol/L: 19.5816 
 
 Surface and Volume Properties
  Accessible surface: 635.685  Positive charged surface: 404.788  Negative charged surface: 230.897  Volume: 354.25
  Hydrophobic surface: 481.297  Hydrophilic surface: 154.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs03075976
PUBCHEM-ZINC03782856