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OAKWOOD-ZINC04312891

 MMsINC code: MMs02553182
Type: Neutral
Formula: C11H22N2
SMILES:   NC1CCN(CC1)C1CCCCC1
InChI:   InChI=1/C11H22N2/c12-10-6-8-13(9-7-10)11-4-2-1-3-5-11/h10-11H,1-9,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.2136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.311 g/mol  logS: -1.20331  SlogP: 1.7422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128936  Sterimol/B1: 2.57138  Sterimol/B2: 3.10075  Sterimol/B3: 3.68181
  Sterimol/B4: 3.73122  Sterimol/L: 12.8041 
 
 Surface and Volume Properties
  Accessible surface: 402.066  Positive charged surface: 338.453  Negative charged surface: 63.6139  Volume: 204.125
  Hydrophobic surface: 340.613  Hydrophilic surface: 61.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02553183
OAKWOOD-ZINC04312891