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ASINEX-ZINC04832954

 MMsINC code: MMs00375899
Type: Ionized
Formula: C23H46N2O2+2
SMILES:   O(C(=O)C[NH+]1CCCCC1)CCCCCCCCCCC[NH+]1CCCCC1
InChI:   InChI=1/C23H44N2O2/c26-23(22-25-19-13-9-14-20-25)27-21-15-7-5-3-1-2-4-6-10-16-24-17-11-8-12-18-24/h1-22H2/p+2

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Potential Energy
Epot(MMFF94)=24.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.633 g/mol  logS: -4.63719  SlogP: 2.1781  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.011069  Sterimol/B1: 3.09452  Sterimol/B2: 3.42699  Sterimol/B3: 3.46019
  Sterimol/B4: 4.40861  Sterimol/L: 28.9234 
 
 Surface and Volume Properties
  Accessible surface: 820.973  Positive charged surface: 720.428  Negative charged surface: 100.545  Volume: 437.625
  Hydrophobic surface: 740.614  Hydrophilic surface: 80.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00375898
ASINEX-ZINC04832954