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ALFAAESAR-ZINC01604127

 MMsINC code: MMs00021475
Type: Neutral
Formula: C13H32N2+2
SMILES:   [NH+](CCC)(CCC)C[NH+](CCC)CCC
InChI:   InChI=1/C13H30N2/c1-5-9-14(10-6-2)13-15(11-7-3)12-8-4/h5-13H2,1-4H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.60671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.413 g/mol  logS: -1.15896  SlogP: 0.3537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162308  Sterimol/B1: 2.13148  Sterimol/B2: 2.14138  Sterimol/B3: 4.56123
  Sterimol/B4: 9.79978  Sterimol/L: 14.3519 
 
 Surface and Volume Properties
  Accessible surface: 521.203  Positive charged surface: 420.344  Negative charged surface: 100.859  Volume: 276.25
  Hydrophobic surface: 416.283  Hydrophilic surface: 104.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00021476
ALFAAESAR-ZINC01604127