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PUBCHEM-ZINC02515978

 MMsINC code: MMs02891446
Type: Neutral
Formula: C9H22N+
SMILES:   [N+](CCC)(CC)(CC)CC
InChI:   InChI=1/C9H22N/c1-5-9-10(6-2,7-3)8-4/h5-9H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.282 g/mol  logS: -0.86866  SlogP: 2.2729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233113  Sterimol/B1: 2.73535  Sterimol/B2: 3.43322  Sterimol/B3: 4.82342
  Sterimol/B4: 4.82398  Sterimol/L: 10.7832 
 
 Surface and Volume Properties
  Accessible surface: 353.595  Positive charged surface: 268.424  Negative charged surface: 85.1712  Volume: 182
  Hydrophobic surface: 252.951  Hydrophilic surface: 100.644
 
 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.