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PUBCHEM-ZINC00277916

 MMsINC code: MMs02649289
Type: Ionized
Formula: C14H25N2+
SMILES:   [NH+](CCc1ccccc1)(CCN(C)C)CC
InChI:   InChI=1/C14H24N2/c1-4-16(13-12-15(2)3)11-10-14-8-6-5-7-9-14/h5-9H,4,10-13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.368 g/mol  logS: -1.51851  SlogP: 0.69547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997475  Sterimol/B1: 2.53249  Sterimol/B2: 2.84601  Sterimol/B3: 4.18329
  Sterimol/B4: 8.32427  Sterimol/L: 14.39 
 
 Surface and Volume Properties
  Accessible surface: 515.476  Positive charged surface: 401.391  Negative charged surface: 114.085  Volume: 265
  Hydrophobic surface: 477.987  Hydrophilic surface: 37.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02649288
PUBCHEM-ZINC00277916