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NCID-ZINC02032150

 MMsINC code: MMs02378580
Type: Neutral
Formula: C6H16N2O2
SMILES:   OCC(N)CC(N)CCO
InChI:   InChI=1/C6H16N2O2/c7-5(1-2-9)3-6(8)4-10/h5-6,9-10H,1-4,7-8H2/t5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.206 g/mol  logS: 1.02828  SlogP: -1.5942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821868  Sterimol/B1: 2.5569  Sterimol/B2: 2.55763  Sterimol/B3: 3.31039
  Sterimol/B4: 4.181  Sterimol/L: 12.819 
 
 Surface and Volume Properties
  Accessible surface: 353.948  Positive charged surface: 287.863  Negative charged surface: 66.0854  Volume: 152.25
  Hydrophobic surface: 169.627  Hydrophilic surface: 184.321
 
 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


MMs02378581
NCID-ZINC02032150