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PUBCHEM-ZINC05973290

 MMsINC code: MMs03468803
Type: Neutral
Formula: C16H36N2
SMILES:   N(C(CCCCC)C)CCNC(CCCCC)C
InChI:   InChI=1/C16H36N2/c1-5-7-9-11-15(3)17-13-14-18-16(4)12-10-8-6-2/h15-18H,5-14H2,1-4H3/t15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=7.46752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.478 g/mol  logS: -3.92812  SlogP: 4.1032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723378  Sterimol/B1: 2.53369  Sterimol/B2: 2.7822  Sterimol/B3: 4.98109
  Sterimol/B4: 8.32973  Sterimol/L: 17.1743 
 
 Surface and Volume Properties
  Accessible surface: 637.731  Positive charged surface: 514.728  Negative charged surface: 123.002  Volume: 316.75
  Hydrophobic surface: 528.774  Hydrophilic surface: 108.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03468804
PUBCHEM-ZINC05973290