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PUBCHEM-ZINC06036456

 MMsINC code: MMs03506288
Type: Neutral
Formula: C6H16N2
SMILES:   NC(CCC(N)C)C
InChI:   InChI=1/C6H16N2/c1-5(7)3-4-6(2)8/h5-6H,3-4,7-8H2,1-2H3/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=-2.18582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.208 g/mol  logS: -0.03122  SlogP: 0.461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140928  Sterimol/B1: 2.4946  Sterimol/B2: 2.75187  Sterimol/B3: 3.45805
  Sterimol/B4: 3.67705  Sterimol/L: 10.9976 
 
 Surface and Volume Properties
  Accessible surface: 332.67  Positive charged surface: 263.544  Negative charged surface: 69.1261  Volume: 142.375
  Hydrophobic surface: 186.636  Hydrophilic surface: 146.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03506289
PUBCHEM-ZINC06036456