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PUBCHEM-ZINC06139188

 MMsINC code: MMs03561336
Type: Neutral
Formula: C9H20N2O
SMILES:   O1CCNCC1CN(CC)CC
InChI:   InChI=1/C9H20N2O/c1-3-11(4-2)8-9-7-10-5-6-12-9/h9-10H,3-8H2,1-2H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.272 g/mol  logS: -0.20127  SlogP: 0.3166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142289  Sterimol/B1: 2.07084  Sterimol/B2: 2.72257  Sterimol/B3: 3.92964
  Sterimol/B4: 5.74871  Sterimol/L: 11.9187 
 
 Surface and Volume Properties
  Accessible surface: 400.96  Positive charged surface: 342.63  Negative charged surface: 58.3295  Volume: 191.375
  Hydrophobic surface: 318.528  Hydrophilic surface: 82.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03561337
PUBCHEM-ZINC06139188