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PUBCHEM-ZINC02560382

 MMsINC code: MMs02901066
Type: Neutral
Formula: C6H16N2
SMILES:   NCC(CCCN)C
InChI:   InChI=1/C6H16N2/c1-6(5-8)3-2-4-7/h6H,2-5,7-8H2,1H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.58794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.208 g/mol  logS: 0.21966  SlogP: 0.3201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767566  Sterimol/B1: 2.08489  Sterimol/B2: 2.57223  Sterimol/B3: 3.20044
  Sterimol/B4: 4.7534  Sterimol/L: 11.6582 
 
 Surface and Volume Properties
  Accessible surface: 331.562  Positive charged surface: 278.201  Negative charged surface: 53.3619  Volume: 140.625
  Hydrophobic surface: 187.065  Hydrophilic surface: 144.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02901067
PUBCHEM-ZINC02560382