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PUBCHEM-ZINC04688985

 MMsINC code: MMs03156879
Type: Ionized
Formula: C15H24N+
SMILES:   [NH+](CCCC)(CC)C\C=C\c1ccccc1
InChI:   InChI=1/C15H23N/c1-3-5-13-16(4-2)14-9-12-15-10-7-6-8-11-15/h6-12H,3-5,13-14H2,1-2H3/p+1/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.364 g/mol  logS: -3.10917  SlogP: 2.4047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693619  Sterimol/B1: 3.2364  Sterimol/B2: 3.72411  Sterimol/B3: 4.16916
  Sterimol/B4: 4.60533  Sterimol/L: 17.3294 
 
 Surface and Volume Properties
  Accessible surface: 517.796  Positive charged surface: 370.577  Negative charged surface: 147.219  Volume: 263.75
  Hydrophobic surface: 444.069  Hydrophilic surface: 73.727
 
 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:


MMs03156878
PUBCHEM-ZINC04688985