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PUBCHEM-ZINC05480417

 MMsINC code: MMs03281383
Type: Neutral
Formula: C22H44N6O2
SMILES:   O=C(NCCN1CCNCC1)CCCCCCCCC(=O)NCCN1CCNCC1
InChI:   InChI=1/C22H44N6O2/c29-21(25-13-19-27-15-9-23-10-16-27)7-5-3-1-2-4-6-8-22(30)26-14-20-28-17-11-24-12-18-28/h23-24H,1-20H2,(H,25,29)(H,26,30)

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Potential Energy
Epot(MMFF94)=83.5588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.634 g/mol  logS: -1.79128  SlogP: 0.15  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00947426  Sterimol/B1: 2.35441  Sterimol/B2: 3.43686  Sterimol/B3: 3.84043
  Sterimol/B4: 3.91978  Sterimol/L: 30.5258 
 
 Surface and Volume Properties
  Accessible surface: 855.316  Positive charged surface: 765.309  Negative charged surface: 90.0071  Volume: 456.375
  Hydrophobic surface: 691.58  Hydrophilic surface: 163.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03281384
PUBCHEM-ZINC05480417