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PUBCHEM-ZINC05925814

 MMsINC code: MMs03446505
Type: Neutral
Formula: C5H14N2
SMILES:   N(C(N)CC)(C)C
InChI:   InChI=1/C5H14N2/c1-4-5(6)7(2)3/h5H,4,6H2,1-3H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.2911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.181 g/mol  logS: 0.4105  SlogP: 0.2428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213269  Sterimol/B1: 2.95367  Sterimol/B2: 3.15325  Sterimol/B3: 3.41264
  Sterimol/B4: 3.64343  Sterimol/L: 9.5656 
 
 Surface and Volume Properties
  Accessible surface: 295.294  Positive charged surface: 257.201  Negative charged surface: 38.0927  Volume: 124.375
  Hydrophobic surface: 230.033  Hydrophilic surface: 65.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03446506
PUBCHEM-ZINC05925814