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PUBCHEM-ZINC05649509

 MMsINC code: MMs03335575
Type: Ionized
Formula: C21H31F3N2+2
SMILES:   FC(F)(F)c1ccc(cc1)C[NH+]1CC[NH+]2C(CCC2)C1C1CCCCC1
InChI:   InChI=1/C21H29F3N2/c22-21(23,24)18-10-8-16(9-11-18)15-26-14-13-25-12-4-7-19(25)20(26)17-5-2-1-3-6-17/h8-11,17,19-20H,1-7,12-15H2/p+2/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.487 g/mol  logS: -5.03758  SlogP: 2.678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115785  Sterimol/B1: 2.48646  Sterimol/B2: 5.21683  Sterimol/B3: 5.68691
  Sterimol/B4: 6.34614  Sterimol/L: 15.2009 
 
 Surface and Volume Properties
  Accessible surface: 612.193  Positive charged surface: 416.067  Negative charged surface: 196.126  Volume: 365.125
  Hydrophobic surface: 475.726  Hydrophilic surface: 136.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs03335574
PUBCHEM-ZINC05649509