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ACROSORGANICS-ZINC01669523

 MMsINC code: MMs00010480
Type: Neutral
Formula: C12H28N+
SMILES:   [N+](CCC)(CCC)(CCC)CCC
InChI:   InChI=1/C12H28N/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-12H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.363 g/mol  logS: -1.47397  SlogP: 3.4432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249135  Sterimol/B1: 2.11438  Sterimol/B2: 2.3  Sterimol/B3: 3.81133
  Sterimol/B4: 9.07535  Sterimol/L: 11.3757 
 
 Surface and Volume Properties
  Accessible surface: 439.235  Positive charged surface: 330.367  Negative charged surface: 108.869  Volume: 233.125
  Hydrophobic surface: 332.318  Hydrophilic surface: 106.917
 
 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.