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PUBCHEM-ZINC03652501

 MMsINC code: MMs03034507
Type: Ionized
Formula: C19H26N+
SMILES:   [NH+](C(Cc1ccccc1)C)(C(Cc1ccccc1)C)C
InChI:   InChI=1/C19H25N/c1-16(14-18-10-6-4-7-11-18)20(3)17(2)15-19-12-8-5-9-13-19/h4-13,16-17H,14-15H2,1-3H3/p+1/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.424 g/mol  logS: -3.7772  SlogP: 2.76344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319576  Sterimol/B1: 2.35317  Sterimol/B2: 2.73249  Sterimol/B3: 5.88188
  Sterimol/B4: 8.51547  Sterimol/L: 12.303 
 
 Surface and Volume Properties
  Accessible surface: 507.497  Positive charged surface: 341.212  Negative charged surface: 166.285  Volume: 312.875
  Hydrophobic surface: 453.637  Hydrophilic surface: 53.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03034506
PUBCHEM-ZINC03652501