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ACROSORGANICS-ZINC02560540

 MMsINC code: MMs00014342
Type: Neutral
Formula: C6H16N2
SMILES:   N(CCCNC)(C)C
InChI:   InChI=1/C6H16N2/c1-7-5-4-6-8(2)3/h7H,4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.9982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.208 g/mol  logS: 0.54286  SlogP: 0.1575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595846  Sterimol/B1: 2.65026  Sterimol/B2: 3.06923  Sterimol/B3: 3.24071
  Sterimol/B4: 3.58511  Sterimol/L: 11.9976 
 
 Surface and Volume Properties
  Accessible surface: 343.587  Positive charged surface: 328.905  Negative charged surface: 14.6827  Volume: 146.5
  Hydrophobic surface: 313.12  Hydrophilic surface: 30.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00014343
ACROSORGANICS-ZINC02560540