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NCID-ZINC01682430

 MMsINC code: MMs02316171
Type: Neutral
Formula: C6H12N+
SMILES:   [N+](CC#C)(C)(C)C
InChI:   InChI=1/C6H12N/c1-5-6-7(2,3)4/h1H,6H2,2-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.169 g/mol  logS: -0.2767  SlogP: 0.325808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.411269  Sterimol/B1: 2.32943  Sterimol/B2: 2.37293  Sterimol/B3: 4.04023
  Sterimol/B4: 4.77618  Sterimol/L: 9.45119 
 
 Surface and Volume Properties
  Accessible surface: 294.571  Positive charged surface: 231.572  Negative charged surface: 62.999  Volume: 124.75
  Hydrophobic surface: 220.875  Hydrophilic surface: 73.696
 
 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.