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NCID-ZINC01646644

 MMsINC code: MMs02287272
Type: Neutral
Formula: C12H24N2O3
SMILES:   O1CCN(CC1)CCOCCN1CCOCC1
InChI:   InChI=1/C12H24N2O3/c1-7-15-8-2-13(1)5-11-17-12-6-14-3-9-16-10-4-14/h1-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.335 g/mol  logS: -0.11192  SlogP: -0.3326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132155  Sterimol/B1: 2.99601  Sterimol/B2: 3.33432  Sterimol/B3: 3.82185
  Sterimol/B4: 5.15814  Sterimol/L: 13.6376 
 
 Surface and Volume Properties
  Accessible surface: 507.457  Positive charged surface: 476.996  Negative charged surface: 30.4611  Volume: 253.125
  Hydrophobic surface: 476.996  Hydrophilic surface: 30.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs02287273
NCID-ZINC01646644