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PUBCHEM-ZINC05842702

 MMsINC code: MMs03411674
Type: Neutral
Formula: C12H24N2
SMILES:   NC1CCCCC1C1CCCCC1N
InChI:   InChI=1/C12H24N2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h9-12H,1-8,13-14H2/t9-,10+,11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.338 g/mol  logS: -1.66466  SlogP: 2.0214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126459  Sterimol/B1: 2.41441  Sterimol/B2: 3.05887  Sterimol/B3: 3.42108
  Sterimol/B4: 5.93238  Sterimol/L: 12.1984 
 
 Surface and Volume Properties
  Accessible surface: 406.245  Positive charged surface: 339.327  Negative charged surface: 66.9176  Volume: 218.25
  Hydrophobic surface: 325.27  Hydrophilic surface: 80.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03411675
PUBCHEM-ZINC05842702