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CHEMBRIDGE-ZINC03682062

 MMsINC code: MMs00754177
Type: Tautomer
Formula: C17H32F2N3+3
SMILES:   Fc1cc(ccc1F)C[NH+](CCC[NH+](C)C)CCC[NH+](C)C
InChI:   InChI=1/C17H29F2N3/c1-20(2)9-5-11-22(12-6-10-21(3)4)14-15-7-8-16(18)17(19)13-15/h7-8,13H,5-6,9-12,14H2,1-4H3/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.46 g/mol  logS: -1.97244  SlogP: -1.3147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104899  Sterimol/B1: 2.314  Sterimol/B2: 2.44624  Sterimol/B3: 4.50816
  Sterimol/B4: 12.0998  Sterimol/L: 15.2698 
 
 Surface and Volume Properties
  Accessible surface: 633.114  Positive charged surface: 521.144  Negative charged surface: 111.97  Volume: 342
  Hydrophobic surface: 500.321  Hydrophilic surface: 132.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs00754176
CHEMBRIDGE-ZINC03682062