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ACROSORGANICS-ZINC00896981

 MMsINC code: MMs00008216
Type: Neutral
Formula: C8H20N+
SMILES:   [N+](CC)(CC)(CC)CC
InChI:   InChI=1/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.255 g/mol  logS: -0.66689  SlogP: 1.8828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.345256  Sterimol/B1: 2.15094  Sterimol/B2: 2.92666  Sterimol/B3: 2.99825
  Sterimol/B4: 5.81202  Sterimol/L: 7.96246 
 
 Surface and Volume Properties
  Accessible surface: 326.397  Positive charged surface: 246.978  Negative charged surface: 79.4189  Volume: 165.75
  Hydrophobic surface: 225.395  Hydrophilic surface: 101.002
 
 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.