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PUBCHEM-ZINC05841928

MMsINC code: MMs03411242

Type: Ionized
Formula: C11H28N4+2
SMILES:   [NH2+]1CCCC[NH2+]CCNCCCNCC1
InChI:   InChI=1/C11H26N4/c1-2-5-13-9-11-15-7-3-6-14-10-8-12-4-1/h12-15H,1-11H2/p+2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=42.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.373 g/mol  logS: 0.63633  SlogP: -2.5237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121516  Sterimol/B1: 2.56741  Sterimol/B2: 2.77301  Sterimol/B3: 3.24259
  Sterimol/B4: 8.02443  Sterimol/L: 11.4097 
 
 Surface and Volume Properties
  Accessible surface: 449.515  Positive charged surface: 435.587  Negative charged surface: 13.9289  Volume: 251.75
  Hydrophobic surface: 333.233  Hydrophilic surface: 116.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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MMs03411241
PUBCHEM-ZINC05841928