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PUBCHEM-ZINC00279654

 MMsINC code: MMs02649730
Type: Ionized
Formula: C14H25FN2+2
SMILES:   Fc1ccccc1C[NH+](CC[NH+](CC)CC)C
InChI:   InChI=1/C14H23FN2/c1-4-17(5-2)11-10-16(3)12-13-8-6-7-9-14(13)15/h6-9H,4-5,10-12H2,1-3H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.366 g/mol  logS: -2.05484  SlogP: 0.0315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717659  Sterimol/B1: 2.29083  Sterimol/B2: 2.89745  Sterimol/B3: 4.33858
  Sterimol/B4: 6.55621  Sterimol/L: 15.2823 
 
 Surface and Volume Properties
  Accessible surface: 517.426  Positive charged surface: 381.678  Negative charged surface: 135.748  Volume: 270.5
  Hydrophobic surface: 434.92  Hydrophilic surface: 82.506
 
 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:


MMs02649729
PUBCHEM-ZINC00279654