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ASINEX-ZINC04129040

 MMsINC code: MMs00306661
Type: Neutral
Formula: C12H26N2O
SMILES:   OCC(NC1CC(N(CC1C)C)C)CC
InChI:   InChI=1/C12H26N2O/c1-5-11(8-15)13-12-6-10(3)14(4)7-9(12)2/h9-13,15H,5-8H2,1-4H3/t9-,10-,11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.353 g/mol  logS: -0.66317  SlogP: 1.0756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11489  Sterimol/B1: 3.05693  Sterimol/B2: 3.33247  Sterimol/B3: 3.49591
  Sterimol/B4: 6.3025  Sterimol/L: 12.4964 
 
 Surface and Volume Properties
  Accessible surface: 445.695  Positive charged surface: 365.545  Negative charged surface: 80.1505  Volume: 241.875
  Hydrophobic surface: 335.668  Hydrophilic surface: 110.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00306662
ASINEX-ZINC04129040