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PUBCHEM-ZINC05839411

 MMsINC code: MMs03409861
Type: Neutral
Formula: C20H41N7
SMILES:   n1c(NCCCCN(CC)CC)cc(nc1NCCCCN(CC)CC)N
InChI:   InChI=1/C20H41N7/c1-5-26(6-2)15-11-9-13-22-19-17-18(21)24-20(25-19)23-14-10-12-16-27(7-3)8-4/h17H,5-16H2,1-4H3,(H4,21,22,23,24,25)

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Potential Energy
Epot(MMFF94)=-8.42425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.597 g/mol  logS: -2.7375  SlogP: 3.1266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214464  Sterimol/B1: 2.09005  Sterimol/B2: 2.10852  Sterimol/B3: 5.73679
  Sterimol/B4: 7.17699  Sterimol/L: 24.6591 
 
 Surface and Volume Properties
  Accessible surface: 803.936  Positive charged surface: 658.603  Negative charged surface: 145.334  Volume: 420.125
  Hydrophobic surface: 550.635  Hydrophilic surface: 253.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03409862
PUBCHEM-ZINC05839411