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ACROSORGANICS-ZINC01614489

 MMsINC code: MMs00009896
Type: Neutral
Formula: C4H12N2
SMILES:   N(CCN)(C)C
InChI:   InChI=1/C4H12N2/c1-6(2)4-3-5/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.4369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.154 g/mol  logS: 0.82021  SlogP: -0.4933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13267  Sterimol/B1: 2.08395  Sterimol/B2: 2.56576  Sterimol/B3: 3.11598
  Sterimol/B4: 4.6574  Sterimol/L: 9.34993 
 
 Surface and Volume Properties
  Accessible surface: 281.08  Positive charged surface: 263.669  Negative charged surface: 17.4106  Volume: 108.25
  Hydrophobic surface: 210.3  Hydrophilic surface: 70.78
 
 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


MMs00009898
ACROSORGANICS-ZINC01614489


MMs00009897
ACROSORGANICS-ZINC01614489