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PUBCHEM-ZINC05178755

 MMsINC code: MMs03220995
Type: Neutral
Formula: C12H31N5
SMILES:   N(CCCNCCCN)CCCNCCCN
InChI:   InChI=1/C12H31N5/c13-5-1-7-15-9-3-11-17-12-4-10-16-8-2-6-14/h15-17H,1-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.8035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.415 g/mol  logS: 0.91884  SlogP: -0.767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117155  Sterimol/B1: 2.2659  Sterimol/B2: 2.46315  Sterimol/B3: 2.72776
  Sterimol/B4: 3.25695  Sterimol/L: 23.9152 
 
 Surface and Volume Properties
  Accessible surface: 613.13  Positive charged surface: 552.006  Negative charged surface: 61.1239  Volume: 286.75
  Hydrophobic surface: 425.066  Hydrophilic surface: 188.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03220996
PUBCHEM-ZINC05178755