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CHEMDIV-ZINC00207786

 MMsINC code: MMs00839897
Type: Neutral
Formula: C20H27FN2+2
SMILES:   Fc1ccc(cc1)C[NH+]1CCC([NH+](Cc2ccccc2)C)CC1
InChI:   InChI=1/C20H25FN2/c1-22(15-17-5-3-2-4-6-17)20-11-13-23(14-12-20)16-18-7-9-19(21)10-8-18/h2-10,20H,11-16H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.448 g/mol  logS: -3.7207  SlogP: 1.6207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717224  Sterimol/B1: 2.58833  Sterimol/B2: 3.04636  Sterimol/B3: 4.46291
  Sterimol/B4: 7.0455  Sterimol/L: 17.1849 
 
 Surface and Volume Properties
  Accessible surface: 599.087  Positive charged surface: 411.147  Negative charged surface: 187.941  Volume: 338.125
  Hydrophobic surface: 554.071  Hydrophilic surface: 45.016
 
 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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Ions/Tautomers related molecules


MMs00839898
CHEMDIV-ZINC00207786