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PUBCHEM-ZINC05965462

 MMsINC code: MMs03465639
Type: Ionized
Formula: C14H18N+
SMILES:   [NH+](CC#C)(C)C1CCc2c(C1)cccc2
InChI:   InChI=1/C14H17N/c1-3-10-15(2)14-9-8-12-6-4-5-7-13(12)11-14/h1,4-7,14H,8-11H2,2H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.305 g/mol  logS: -2.5977  SlogP: 0.691748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950199  Sterimol/B1: 2.00965  Sterimol/B2: 4.08981  Sterimol/B3: 4.32722
  Sterimol/B4: 4.75752  Sterimol/L: 14.9494 
 
 Surface and Volume Properties
  Accessible surface: 443.591  Positive charged surface: 283.085  Negative charged surface: 160.506  Volume: 230.625
  Hydrophobic surface: 394.444  Hydrophilic surface: 49.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03465638
PUBCHEM-ZINC05965462