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ASINEX-ZINC00285268

 MMsINC code: MMs00108658
Type: Tautomer
Formula: C18H22F2N2+2
SMILES:   Fc1ccccc1C[NH+]1CC[NH+](CC1)Cc1cc(F)ccc1
InChI:   InChI=1/C18H20F2N2/c19-17-6-3-4-15(12-17)13-21-8-10-22(11-9-21)14-16-5-1-2-7-18(16)20/h1-7,12H,8-11,13-14H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.384 g/mol  logS: -3.61214  SlogP: 0.9812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756216  Sterimol/B1: 2.6722  Sterimol/B2: 3.10343  Sterimol/B3: 4.16034
  Sterimol/B4: 4.81441  Sterimol/L: 17.4346 
 
 Surface and Volume Properties
  Accessible surface: 553.365  Positive charged surface: 364.735  Negative charged surface: 188.63  Volume: 305.125
  Hydrophobic surface: 514.665  Hydrophilic surface: 38.7
 
 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:


MMs00108657
ASINEX-ZINC00285268