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PUBCHEM-ZINC00278096

 MMsINC code: MMs02649338
Type: Ionized
Formula: C16H28N2+2
SMILES:   [NH+](CC(C)c1ccccc1)(C)C1CC[NH+](CC1)C
InChI:   InChI=1/C16H26N2/c1-14(15-7-5-4-6-8-15)13-18(3)16-9-11-17(2)12-10-16/h4-8,14,16H,9-13H2,1-3H3/p+2/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.414 g/mol  logS: -1.92106  SlogP: -0.0181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823857  Sterimol/B1: 2.19053  Sterimol/B2: 3.9765  Sterimol/B3: 5.07234
  Sterimol/B4: 5.24106  Sterimol/L: 16.059 
 
 Surface and Volume Properties
  Accessible surface: 524.31  Positive charged surface: 422.254  Negative charged surface: 102.056  Volume: 291.25
  Hydrophobic surface: 438.782  Hydrophilic surface: 85.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs02649337
PUBCHEM-ZINC00278096