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ASINEX-ZINC02509942

 MMsINC code: MMs00274135
Type: Neutral
Formula: C11H24N2O
SMILES:   O1CCN(CC1)CCCNCC(C)C
InChI:   InChI=1/C11H24N2O/c1-11(2)10-12-4-3-5-13-6-8-14-9-7-13/h11-12H,3-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.326 g/mol  logS: -0.47937  SlogP: 0.9543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570601  Sterimol/B1: 2.63549  Sterimol/B2: 3.16605  Sterimol/B3: 3.99963
  Sterimol/B4: 4.10684  Sterimol/L: 15.6723 
 
 Surface and Volume Properties
  Accessible surface: 470.355  Positive charged surface: 411.683  Negative charged surface: 58.6717  Volume: 229.5
  Hydrophobic surface: 400.786  Hydrophilic surface: 69.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00274136
ASINEX-ZINC02509942