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PUBCHEM-ZINC04981079

 MMsINC code: MMs03187615
Type: Ionized
Formula: C16H27N2+
SMILES:   [NH+](Cc1ccc(N(C)C)cc1)(C)C1CCCCC1
InChI:   InChI=1/C16H26N2/c1-17(2)15-11-9-14(10-12-15)13-18(3)16-7-5-4-6-8-16/h9-12,16H,4-8,13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.406 g/mol  logS: -2.63049  SlogP: 2.3664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562012  Sterimol/B1: 2.41146  Sterimol/B2: 2.57348  Sterimol/B3: 3.9829
  Sterimol/B4: 5.90592  Sterimol/L: 16.5134 
 
 Surface and Volume Properties
  Accessible surface: 527.073  Positive charged surface: 448.581  Negative charged surface: 78.4913  Volume: 284.625
  Hydrophobic surface: 499.159  Hydrophilic surface: 27.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:


MMs03187614
PUBCHEM-ZINC04981079