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PUBCHEM-ZINC03787614

 MMsINC code: MMs03076190
Type: Neutral
Formula: C17H40N4
SMILES:   N(CCCCCCCNCCCNCC)CCCNCC
InChI:   InChI=1/C17H40N4/c1-3-18-14-10-16-20-12-8-6-5-7-9-13-21-17-11-15-19-4-2/h18-21H,3-17H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.1742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.535 g/mol  logS: -1.03856  SlogP: 2.1153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00792932  Sterimol/B1: 2.25014  Sterimol/B2: 2.4662  Sterimol/B3: 2.65243
  Sterimol/B4: 3.38148  Sterimol/L: 29.3864 
 
 Surface and Volume Properties
  Accessible surface: 752.827  Positive charged surface: 659.554  Negative charged surface: 93.2725  Volume: 365.5
  Hydrophobic surface: 630.046  Hydrophilic surface: 122.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03076191
PUBCHEM-ZINC03787614