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PUBCHEM-ZINC03733684

 MMsINC code: MMs03062441
Type: Neutral
Formula: C11H22N2
SMILES:   N1CCC(C)C1CN1CCCCC1
InChI:   InChI=1/C11H22N2/c1-10-5-6-12-11(10)9-13-7-3-2-4-8-13/h10-12H,2-9H2,1H3/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.311 g/mol  logS: -0.76367  SlogP: 1.4703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147529  Sterimol/B1: 1.969  Sterimol/B2: 2.90307  Sterimol/B3: 3.70407
  Sterimol/B4: 5.74503  Sterimol/L: 12.3522 
 
 Surface and Volume Properties
  Accessible surface: 412.662  Positive charged surface: 354.756  Negative charged surface: 57.9061  Volume: 207.25
  Hydrophobic surface: 374.284  Hydrophilic surface: 38.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03062442
PUBCHEM-ZINC03733684