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NCID-ZINC01627236

 MMsINC code: MMs02273486
Type: Neutral
Formula: C8H20N+
SMILES:   [N+](CCCCC)(C)(C)C
InChI:   InChI=1/C8H20N/c1-5-6-7-8-9(2,3)4/h5-8H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.255 g/mol  logS: -0.91747  SlogP: 1.8828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131323  Sterimol/B1: 2.92196  Sterimol/B2: 3.21751  Sterimol/B3: 3.57415
  Sterimol/B4: 3.5743  Sterimol/L: 12.0901 
 
 Surface and Volume Properties
  Accessible surface: 363.91  Positive charged surface: 330.744  Negative charged surface: 33.1653  Volume: 169.25
  Hydrophobic surface: 285.506  Hydrophilic surface: 78.404
 
 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.