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NCID-ZINC05734518

 MMsINC code: MMs02492551
Type: Neutral
Formula: C20H46N2+2
SMILES:   [NH+](C(CC)C[NH+](CCCC)CCCC)(CCCC)CCCC
InChI:   InChI=1/C20H44N2/c1-6-11-15-21(16-12-7-2)19-20(10-5)22(17-13-8-3)18-14-9-4/h20H,6-19H2,1-5H3/p+2/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=55.2674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.602 g/mol  logS: -4.04332  SlogP: 2.7352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142936  Sterimol/B1: 2.71369  Sterimol/B2: 2.76604  Sterimol/B3: 6.41082
  Sterimol/B4: 9.95973  Sterimol/L: 16.5849 
 
 Surface and Volume Properties
  Accessible surface: 693.511  Positive charged surface: 556.076  Negative charged surface: 137.435  Volume: 402.625
  Hydrophobic surface: 572.812  Hydrophilic surface: 120.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs02492552
NCID-ZINC05734518