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PUBCHEM-ZINC06388595

 MMsINC code: MMs03701361
Type: Ionized
Formula: C21H25F3N3S+
SMILES:   S1c2cc(ccc2N(c2c1cccc2)CCC[NH+]1CCN(CC1)C)C(F)(F)F
InChI:   InChI=1/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-15-16(21(22,23)24)7-8-18(20)27/h2-3,5-8,15H,4,9-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.512 g/mol  logS: -4.91875  SlogP: 3.84  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872417  Sterimol/B1: 2.15446  Sterimol/B2: 5.03721  Sterimol/B3: 6.25398
  Sterimol/B4: 7.5295  Sterimol/L: 16.1259 
 
 Surface and Volume Properties
  Accessible surface: 656.873  Positive charged surface: 415.217  Negative charged surface: 241.656  Volume: 376.875
  Hydrophobic surface: 487.522  Hydrophilic surface: 169.351
 
 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:


MMs03701360
PUBCHEM-ZINC06388595