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PUBCHEM-ZINC06175667

 MMsINC code: MMs03581799
Type: Neutral
Formula: C11H22N2
SMILES:   N1CCC(C)C1C1CCCN(C1)C
InChI:   InChI=1/C11H22N2/c1-9-5-6-12-11(9)10-4-3-7-13(2)8-10/h9-12H,3-8H2,1-2H3/t9-,10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.311 g/mol  logS: -0.63823  SlogP: 1.3262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116268  Sterimol/B1: 2.30709  Sterimol/B2: 2.46374  Sterimol/B3: 3.8353
  Sterimol/B4: 6.26262  Sterimol/L: 11.1835 
 
 Surface and Volume Properties
  Accessible surface: 410.914  Positive charged surface: 363.446  Negative charged surface: 47.4677  Volume: 208.25
  Hydrophobic surface: 366.188  Hydrophilic surface: 44.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03581800
PUBCHEM-ZINC06175667