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PUBCHEM-ZINC05820278

 MMsINC code: MMs03399290
Type: Neutral
Formula: C16H34N2
SMILES:   N1(CCN(CC1)CCCCCC)CCCCCC
InChI:   InChI=1/C16H34N2/c1-3-5-7-9-11-17-13-15-18(16-14-17)12-10-8-6-4-2/h3-16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.462 g/mol  logS: -3.68444  SlogP: 3.7646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247152  Sterimol/B1: 2.43862  Sterimol/B2: 2.65206  Sterimol/B3: 3.37527
  Sterimol/B4: 6.983  Sterimol/L: 21.0723 
 
 Surface and Volume Properties
  Accessible surface: 610.492  Positive charged surface: 526.816  Negative charged surface: 83.6762  Volume: 310.25
  Hydrophobic surface: 559.138  Hydrophilic surface: 51.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs03399291
PUBCHEM-ZINC05820278