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PUBCHEM-ZINC03620177

 MMsINC code: MMs03023988
Type: Ionized
Formula: C20H23F3N3O+
SMILES:   FC(F)(F)c1cc(-n2nc(OCC[NH+](CC)CC)c3c2cccc3)ccc1
InChI:   InChI=1/C20H22F3N3O/c1-3-25(4-2)12-13-27-19-17-10-5-6-11-18(17)26(24-19)16-9-7-8-15(14-16)20(21,22)23/h5-11,14H,3-4,12-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.418 g/mol  logS: -5.33158  SlogP: 3.6593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922427  Sterimol/B1: 2.44991  Sterimol/B2: 4.85141  Sterimol/B3: 6.24863
  Sterimol/B4: 7.58914  Sterimol/L: 15.7234 
 
 Surface and Volume Properties
  Accessible surface: 646.05  Positive charged surface: 348.379  Negative charged surface: 292.288  Volume: 355.375
  Hydrophobic surface: 473.895  Hydrophilic surface: 172.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03023987
PUBCHEM-ZINC03620177