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NCID-ZINC01760261

 MMsINC code: MMs02366850
Type: Neutral
Formula: C12H24N2O4
SMILES:   OCCN(CC#CCN(CCO)CCO)CCO
InChI:   InChI=1/C12H24N2O4/c15-9-5-13(6-10-16)3-1-2-4-14(7-11-17)8-12-18/h15-18H,3-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.334 g/mol  logS: 0.4956  SlogP: -2.43699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12467  Sterimol/B1: 3.50022  Sterimol/B2: 3.72162  Sterimol/B3: 4.14829
  Sterimol/B4: 5.20895  Sterimol/L: 13.4528 
 
 Surface and Volume Properties
  Accessible surface: 543.303  Positive charged surface: 480.949  Negative charged surface: 62.3532  Volume: 265
  Hydrophobic surface: 340.814  Hydrophilic surface: 202.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02366851
NCID-ZINC01760261