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NCID-ZINC01678465

 MMsINC code: MMs02313225
Type: Neutral
Formula: C12H28N+
SMILES:   [N+](C(C)C)(C(C)C)(C(C)C)C(C)C
InChI:   InChI=1/C12H28N/c1-9(2)13(10(3)4,11(5)6)12(7)8/h9-12H,1-8H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=399.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.363 g/mol  logS: -1.97573  SlogP: 3.4368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.767408  Sterimol/B1: 2.41397  Sterimol/B2: 2.41481  Sterimol/B3: 5.88814
  Sterimol/B4: 6.13305  Sterimol/L: 8.42423 
 
 Surface and Volume Properties
  Accessible surface: 373.001  Positive charged surface: 253.133  Negative charged surface: 119.868  Volume: 216.125
  Hydrophobic surface: 252.57  Hydrophilic surface: 120.431
 
 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.