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PUBCHEM-ZINC05158070

 MMsINC code: MMs03214397
Type: Neutral
Formula: C6H12N+
SMILES:   [N+]1(CCCCC1)=C
InChI:   InChI=1/C6H12N/c1-7-5-3-2-4-6-7/h1-6H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.29932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.169 g/mol  logS: -0.04283  SlogP: 0.8834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239861  Sterimol/B1: 2.61889  Sterimol/B2: 3.24892  Sterimol/B3: 3.62147
  Sterimol/B4: 3.62813  Sterimol/L: 8.46515 
 
 Surface and Volume Properties
  Accessible surface: 285.11  Positive charged surface: 258.734  Negative charged surface: 26.3759  Volume: 118.5
  Hydrophobic surface: 248.874  Hydrophilic surface: 36.236
 
 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.