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PUBCHEM-ZINC03782558

 MMsINC code: MMs03075962
Type: Neutral
Formula: C23H52N8
SMILES:   N1CCCNCCNCCCN(CC1)CCCN1CCCNCCNCCCNCC1
InChI:   InChI=1/C23H52N8/c1-6-24-12-14-26-10-3-18-30(22-16-28-8-1)20-5-21-31-19-4-11-27-15-13-25-7-2-9-29-17-23-31/h24-29H,1-23H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=315.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.725 g/mol  logS: 0.70551  SlogP: -0.8943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137658  Sterimol/B1: 2.96644  Sterimol/B2: 5.05451  Sterimol/B3: 5.63896
  Sterimol/B4: 7.78742  Sterimol/L: 17.9073 
 
 Surface and Volume Properties
  Accessible surface: 720.172  Positive charged surface: 656.665  Negative charged surface: 63.5071  Volume: 480.875
  Hydrophobic surface: 610.065  Hydrophilic surface: 110.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03075963
PUBCHEM-ZINC03782558