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PUBCHEM-ZINC06583700

 MMsINC code: MMs03808930
Type: Ionized
Formula: C17H17F2N2+
SMILES:   Fc1c(cccc1F)C[NH2+]CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H16F2N2/c18-15-6-3-4-13(17(15)19)10-20-9-8-12-11-21-16-7-2-1-5-14(12)16/h1-7,11,20-21H,8-10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.333 g/mol  logS: -3.81022  SlogP: 3.01857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372227  Sterimol/B1: 2.46333  Sterimol/B2: 2.5244  Sterimol/B3: 3.89792
  Sterimol/B4: 6.70887  Sterimol/L: 17.103 
 
 Surface and Volume Properties
  Accessible surface: 537.171  Positive charged surface: 318.017  Negative charged surface: 214.644  Volume: 277.625
  Hydrophobic surface: 467.432  Hydrophilic surface: 69.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs03808929
PUBCHEM-ZINC06583700