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NCID-ZINC04428722

 MMsINC code: MMs02386988
Type: Neutral
Formula: C22H48N2+2
SMILES:   [NH+](CCCCCCCCCCC[NH+]1CCCCC1)(CCC)CCC
InChI:   InChI=1/C22H46N2/c1-3-17-23(18-4-2)19-13-10-8-6-5-7-9-11-14-20-24-21-15-12-16-22-24/h3-22H2,1-2H3/p+2

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Potential Energy
Epot(MMFF94)=14.6963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.64 g/mol  logS: -4.53283  SlogP: 3.271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168906  Sterimol/B1: 2.03819  Sterimol/B2: 3.31547  Sterimol/B3: 3.33644
  Sterimol/B4: 8.82811  Sterimol/L: 24.8745 
 
 Surface and Volume Properties
  Accessible surface: 801.259  Positive charged surface: 700.011  Negative charged surface: 101.248  Volume: 423.875
  Hydrophobic surface: 724.771  Hydrophilic surface: 76.488
 
 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


MMs02386989
NCID-ZINC04428722