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PUBCHEM-ZINC06491720

 MMsINC code: MMs03765343
Type: Neutral
Formula: C10H24N2O2
SMILES:   OCCC(NCCNC(CCO)C)C
InChI:   InChI=1/C10H24N2O2/c1-9(3-7-13)11-5-6-12-10(2)4-8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.314 g/mol  logS: 0.2227  SlogP: -0.2926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815779  Sterimol/B1: 2.13742  Sterimol/B2: 2.15842  Sterimol/B3: 4.09013
  Sterimol/B4: 6.28333  Sterimol/L: 13.6374 
 
 Surface and Volume Properties
  Accessible surface: 483.283  Positive charged surface: 387.502  Negative charged surface: 95.7811  Volume: 228
  Hydrophobic surface: 313.516  Hydrophilic surface: 169.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03765344
PUBCHEM-ZINC06491720