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NCID-ZINC01590829

 MMsINC code: MMs02245682
Type: Neutral
Formula: C9H20N2O2
SMILES:   OCCCN1CCN(CC1)CCO
InChI:   InChI=1/C9H20N2O2/c12-8-1-2-10-3-5-11(6-4-10)7-9-13/h12-13H,1-9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.271 g/mol  logS: 0.66815  SlogP: -1.0213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726209  Sterimol/B1: 2.43441  Sterimol/B2: 2.84467  Sterimol/B3: 3.45295
  Sterimol/B4: 4.99249  Sterimol/L: 14.0912 
 
 Surface and Volume Properties
  Accessible surface: 419.303  Positive charged surface: 373.748  Negative charged surface: 45.5551  Volume: 198.875
  Hydrophobic surface: 312.718  Hydrophilic surface: 106.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02245683
NCID-ZINC01590829