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PUBCHEM-ZINC03796660

 MMsINC code: MMs03076452
Type: Neutral
Formula: C20H46N8
SMILES:   N1CC(CNCCNCCCNCC1)C1CNCCNCCCNCCNC1
InChI:   InChI=1/C20H46N8/c1-3-21-7-11-25-15-19(16-26-12-8-22-4-1)20-17-27-13-9-23-5-2-6-24-10-14-28-18-20/h19-28H,1-18H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=435.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.644 g/mol  logS: 1.42006  SlogP: -2.257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.605641  Sterimol/B1: 3.86608  Sterimol/B2: 5.17732  Sterimol/B3: 5.79429
  Sterimol/B4: 6.5475  Sterimol/L: 12.5548 
 
 Surface and Volume Properties
  Accessible surface: 568.671  Positive charged surface: 527.934  Negative charged surface: 40.7369  Volume: 418
  Hydrophobic surface: 478.454  Hydrophilic surface: 90.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  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


MMs03076453
PUBCHEM-ZINC03796660