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PUBCHEM-ZINC02017260

 MMsINC code: MMs02853079
Type: Ionized
Formula: C17H25N2+
SMILES:   [NH+](CCCn1c2CCCCc2c2c1cccc2)(C)C
InChI:   InChI=1/C17H24N2/c1-18(2)12-7-13-19-16-10-5-3-8-14(16)15-9-4-6-11-17(15)19/h3,5,8,10H,4,6-7,9,11-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.401 g/mol  logS: -2.73287  SlogP: 2.32104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806781  Sterimol/B1: 2.23818  Sterimol/B2: 4.20376  Sterimol/B3: 4.72323
  Sterimol/B4: 7.64358  Sterimol/L: 14.0142 
 
 Surface and Volume Properties
  Accessible surface: 531.838  Positive charged surface: 429.685  Negative charged surface: 96.7493  Volume: 290.5
  Hydrophobic surface: 470.474  Hydrophilic surface: 61.364
 
 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:


MMs02853078
PUBCHEM-ZINC02017260