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PUBCHEM-ZINC03600653

 MMsINC code: MMs03018792
Type: Ionized
Formula: C20H30F3N3+2
SMILES:   FC(F)(F)c1cc2c3c(n(c2cc1)CC[NH+](C)C)CC([NH2+]C3(C)C)(C)C
InChI:   InChI=1/C20H28F3N3/c1-18(2)12-16-17(19(3,4)24-18)14-11-13(20(21,22)23)7-8-15(14)26(16)10-9-25(5)6/h7-8,11,24H,9-10,12H2,1-6H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.475 g/mol  logS: -3.86058  SlogP: 2.82717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127632  Sterimol/B1: 2.04761  Sterimol/B2: 3.11614  Sterimol/B3: 4.14263
  Sterimol/B4: 11.9287  Sterimol/L: 13.9044 
 
 Surface and Volume Properties
  Accessible surface: 612.027  Positive charged surface: 406.999  Negative charged surface: 201.982  Volume: 366.625
  Hydrophobic surface: 379.503  Hydrophilic surface: 232.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs03018791
PUBCHEM-ZINC03600653