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PUBCHEM-ZINC00239725

 MMsINC code: MMs02644319
Type: Ionized
Formula: C19H25N2+
SMILES:   [NH+]1(CCN(CC1)c1ccccc1)Cc1cc(ccc1C)C
InChI:   InChI=1/C19H24N2/c1-16-8-9-17(2)18(14-16)15-20-10-12-21(13-11-20)19-6-4-3-5-7-19/h3-9,14H,10-13,15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.423 g/mol  logS: -4.05037  SlogP: 2.47494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577303  Sterimol/B1: 2.09456  Sterimol/B2: 3.46113  Sterimol/B3: 3.52161
  Sterimol/B4: 7.57869  Sterimol/L: 16.3822 
 
 Surface and Volume Properties
  Accessible surface: 559.958  Positive charged surface: 389.031  Negative charged surface: 170.927  Volume: 314
  Hydrophobic surface: 533.338  Hydrophilic surface: 26.62
 
 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:


MMs02644318
PUBCHEM-ZINC00239725