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IBS-ZINC01822668

 MMsINC code: MMs01777376
Type: Neutral
Formula: C12H24N+
SMILES:   [N+](CCCCCC)(CC#CC)(C)C
InChI:   InChI=1/C12H24N/c1-5-7-9-10-12-13(3,4)11-8-6-2/h5,7,9-12H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.331 g/mol  logS: -2.68174  SlogP: 2.66641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574513  Sterimol/B1: 2.10928  Sterimol/B2: 3.57402  Sterimol/B3: 3.57458
  Sterimol/B4: 4.10095  Sterimol/L: 16.8349 
 
 Surface and Volume Properties
  Accessible surface: 471.566  Positive charged surface: 378.599  Negative charged surface: 92.9675  Volume: 229.125
  Hydrophobic surface: 378.54  Hydrophilic surface: 93.026
 
 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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Ions/Tautomers related molecules: no related molecules available.