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IFLAB-ZINC02454584

 MMsINC code: MMs01988761
Type: Neutral
Formula: C8H20N2O2
SMILES:   OCNCCCCCCNCO
InChI:   InChI=1/C8H20N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h9-12H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-22.8539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.26 g/mol  logS: 1.06258  SlogP: -0.3744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034181  Sterimol/B1: 2.60384  Sterimol/B2: 2.67771  Sterimol/B3: 3.15663
  Sterimol/B4: 3.30993  Sterimol/L: 16.3613 
 
 Surface and Volume Properties
  Accessible surface: 449.255  Positive charged surface: 378.615  Negative charged surface: 70.6395  Volume: 191.875
  Hydrophobic surface: 265.102  Hydrophilic surface: 184.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.