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PUBCHEM-ZINC02007725

 MMsINC code: MMs02847257
Type: Neutral
Formula: C10H24N2
SMILES:   N(CCCCCCN)CCCC
InChI:   InChI=1/C10H24N2/c1-2-3-9-12-10-7-5-4-6-8-11/h12H,2-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.94146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.316 g/mol  logS: -0.90012  SlogP: 1.8952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023208  Sterimol/B1: 2.3452  Sterimol/B2: 2.45319  Sterimol/B3: 2.6713
  Sterimol/B4: 3.1307  Sterimol/L: 18.1208 
 
 Surface and Volume Properties
  Accessible surface: 477.143  Positive charged surface: 409.645  Negative charged surface: 67.4982  Volume: 216.625
  Hydrophobic surface: 367.787  Hydrophilic surface: 109.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02847258
PUBCHEM-ZINC02007725