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PUBCHEM-ZINC05643609

 MMsINC code: MMs03332975
Type: Ionized
Formula: C16H20N+
SMILES:   [NH3+]Cc1ccccc1-c1ccccc1CCC
InChI:   InChI=1/C16H19N/c1-2-7-13-8-3-5-10-15(13)16-11-6-4-9-14(16)12-17/h3-6,8-11H,2,7,12,17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.343 g/mol  logS: -4.95615  SlogP: 3.31437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.351707  Sterimol/B1: 2.57139  Sterimol/B2: 3.21269  Sterimol/B3: 4.86784
  Sterimol/B4: 7.94067  Sterimol/L: 10.2193 
 
 Surface and Volume Properties
  Accessible surface: 473.29  Positive charged surface: 334.736  Negative charged surface: 138.279  Volume: 255.25
  Hydrophobic surface: 386.856  Hydrophilic surface: 86.434
 
 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:


MMs03332974
PUBCHEM-ZINC05643609