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ASINEX-ZINC04454853

 MMsINC code: MMs00338564
Type: Neutral
Formula: C14H27N3O
SMILES:   O=C(NC1CCCCC1)NCCN1CCCCC1
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)

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Potential Energy
Epot(MMFF94)=-7.82401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.39 g/mol  logS: -1.72751  SlogP: 2.1042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0305191  Sterimol/B1: 2.89203  Sterimol/B2: 3.38787  Sterimol/B3: 3.5957
  Sterimol/B4: 4.24296  Sterimol/L: 17.5576 
 
 Surface and Volume Properties
  Accessible surface: 537.24  Positive charged surface: 448.175  Negative charged surface: 89.0644  Volume: 272.75
  Hydrophobic surface: 470.683  Hydrophilic surface: 66.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00338565
ASINEX-ZINC04454853