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BACHEM-ZINC04899559

 MMsINC code: MMs00485032
Type: Neutral
Formula: C7H14N2O
SMILES:   O=C(N(C)C)C1NCCC1
InChI:   InChI=1/C7H14N2O/c1-9(2)7(10)6-4-3-5-8-6/h6,8H,3-5H2,1-2H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.202 g/mol  logS: 0.02356  SlogP: -0.1734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145894  Sterimol/B1: 2.75947  Sterimol/B2: 2.97081  Sterimol/B3: 3.6296
  Sterimol/B4: 3.99444  Sterimol/L: 10.6246 
 
 Surface and Volume Properties
  Accessible surface: 341.077  Positive charged surface: 293.235  Negative charged surface: 47.842  Volume: 150.5
  Hydrophobic surface: 283.077  Hydrophilic surface: 58
 
 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


MMs00485033
BACHEM-ZINC04899559