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AURORAFEINCHEMIE-ZINC01703769

 MMsINC code: MMs00448818
Type: Neutral
Formula: C7H16N2O
SMILES:   O=C(NC(C)C)NC(C)C
InChI:   InChI=1/C7H16N2O/c1-5(2)8-7(10)9-6(3)4/h5-6H,1-4H3,(H2,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-20.8474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.218 g/mol  logS: -0.91317  SlogP: 1.1024  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110147  Sterimol/B1: 2.18465  Sterimol/B2: 2.539  Sterimol/B3: 3.63719
  Sterimol/B4: 4.58248  Sterimol/L: 11.7889 
 
 Surface and Volume Properties
  Accessible surface: 372.544  Positive charged surface: 273.486  Negative charged surface: 99.0575  Volume: 160.875
  Hydrophobic surface: 233.541  Hydrophilic surface: 139.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.