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ASINEX-ZINC04503360

 MMsINC code: MMs00344800
Type: Neutral
Formula: C8H16N2O2
SMILES:   OC(=O)CNC1CCN(CC1)C
InChI:   InChI=1/C8H16N2O2/c1-10-4-2-7(3-5-10)9-6-8(11)12/h7,9H,2-6H2,1H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=18.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.228 g/mol  logS: 0.19641  SlogP: -0.2452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745182  Sterimol/B1: 2.99597  Sterimol/B2: 3.02625  Sterimol/B3: 3.29611
  Sterimol/B4: 4.15983  Sterimol/L: 13.292 
 
 Surface and Volume Properties
  Accessible surface: 384.278  Positive charged surface: 313.997  Negative charged surface: 70.2818  Volume: 173.375
  Hydrophobic surface: 264.939  Hydrophilic surface: 119.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00344801
ASINEX-ZINC04503360