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NCID-ZINC02032154

 MMsINC code: MMs02378584
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)=17.2287 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: 0.120478  Sterimol/B1: 2.38502  Sterimol/B2: 2.9768  Sterimol/B3: 3.65783
  Sterimol/B4: 4.07463  Sterimol/L: 12.8146 
 
 Surface and Volume Properties
  Accessible surface: 361.898  Positive charged surface: 296.412  Negative charged surface: 65.4854  Volume: 154
  Hydrophobic surface: 161.567  Hydrophilic surface: 200.331
 
 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


MMs02378585
NCID-ZINC02032154