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NCID-ZINC01682000

 MMsINC code: MMs02315826
Type: Neutral
Formula: C13H30N2
SMILES:   N(CCCCCN)(CCCC)CCCC
InChI:   InChI=1/C13H30N2/c1-3-5-11-15(12-6-4-2)13-9-7-8-10-14/h3-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.04932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.397 g/mol  logS: -1.8735  SlogP: 3.0176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605344  Sterimol/B1: 2.15039  Sterimol/B2: 2.55251  Sterimol/B3: 3.75204
  Sterimol/B4: 10.8701  Sterimol/L: 14.8665 
 
 Surface and Volume Properties
  Accessible surface: 548.174  Positive charged surface: 460.295  Negative charged surface: 87.8786  Volume: 267.875
  Hydrophobic surface: 432.393  Hydrophilic surface: 115.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02315827
NCID-ZINC01682000