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ASINEX-ZINC04384484

 MMsINC code: MMs00329235
Type: Neutral
Formula: C8H16N2O2
SMILES:   OC(=O)C1(N(C)C)CCNCC1
InChI:   InChI=1/C8H16N2O2/c1-10(2)8(7(11)12)3-5-9-6-4-8/h9H,3-6H2,1-2H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=48.9402 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: 0.403452  Sterimol/B1: 1.969  Sterimol/B2: 3.25469  Sterimol/B3: 4.36859
  Sterimol/B4: 6.21072  Sterimol/L: 9.75613 
 
 Surface and Volume Properties
  Accessible surface: 346.613  Positive charged surface: 295.538  Negative charged surface: 51.075  Volume: 169.625
  Hydrophobic surface: 245.748  Hydrophilic surface: 100.865
 
 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


MMs00329236
ASINEX-ZINC04384484