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PUBCHEM-ZINC06855294

 MMsINC code: MMs03875161
Type: Neutral
Formula: C9H20N2O
SMILES:   OCC1CCCN(C1)CCCN
InChI:   InChI=1/C9H20N2O/c10-4-2-6-11-5-1-3-9(7-11)8-12/h9,12H,1-8,10H2/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.60144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.272 g/mol  logS: 0.19227  SlogP: 0.0395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681166  Sterimol/B1: 2.47671  Sterimol/B2: 2.82346  Sterimol/B3: 3.1605
  Sterimol/B4: 5.62854  Sterimol/L: 13.9762 
 
 Surface and Volume Properties
  Accessible surface: 408.073  Positive charged surface: 357.777  Negative charged surface: 50.2963  Volume: 191.125
  Hydrophobic surface: 290.262  Hydrophilic surface: 117.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03875162
PUBCHEM-ZINC06855294