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ASINEX-ZINC04454853

 MMsINC code: MMs00338565
Type: Ionized
Formula: C14H28N3O+
SMILES:   O=C(NC1CCCCC1)NCC[NH+]1CCCCC1
InChI:   InChI=1/C14H27N3O/c18-14(16-13-7-3-1-4-8-13)15-9-12-17-10-5-2-6-11-17/h13H,1-12H2,(H2,15,16,18)/p+1

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Potential Energy
Epot(MMFF94)=-9.39067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.398 g/mol  logS: -1.70312  SlogP: 0.6871  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0309702  Sterimol/B1: 2.83819  Sterimol/B2: 3.41651  Sterimol/B3: 3.71116
  Sterimol/B4: 4.05341  Sterimol/L: 17.9788 
 
 Surface and Volume Properties
  Accessible surface: 543.388  Positive charged surface: 463.845  Negative charged surface: 79.5425  Volume: 278.5
  Hydrophobic surface: 455.969  Hydrophilic surface: 87.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00338564
ASINEX-ZINC04454853