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AURORAFEINCHEMIE-ZINC06780164

 MMsINC code: MMs00481867
Type: Tautomer
Formula: C13H21FN2+2
SMILES:   Fc1ccc(cc1)CC1C[NH+](CCC1[NH3+])C
InChI:   InChI=1/C13H19FN2/c1-16-7-6-13(15)11(9-16)8-10-2-4-12(14)5-3-10/h2-5,11,13H,6-9,15H2,1H3/p+2/t11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.323 g/mol  logS: -1.6823  SlogP: -0.48673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177063  Sterimol/B1: 2.01821  Sterimol/B2: 3.48583  Sterimol/B3: 3.97312
  Sterimol/B4: 6.87532  Sterimol/L: 12.5126 
 
 Surface and Volume Properties
  Accessible surface: 451.327  Positive charged surface: 345.225  Negative charged surface: 106.102  Volume: 235.625
  Hydrophobic surface: 358.362  Hydrophilic surface: 92.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs00481866
AURORAFEINCHEMIE-ZINC06780164