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ASINEX-ZINC00247671

 MMsINC code: MMs00098860
Type: Neutral
Formula: C10H14N2O2
SMILES:   O(CC(=O)N)c1ccc(nc1CC)C
InChI:   InChI=1/C10H14N2O2/c1-3-8-9(14-6-10(11)13)5-4-7(2)12-8/h4-5H,3,6H2,1-2H3,(H2,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.234 g/mol  logS: -1.28423  SlogP: 0.81649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496369  Sterimol/B1: 2.10771  Sterimol/B2: 2.52897  Sterimol/B3: 3.42601
  Sterimol/B4: 7.32542  Sterimol/L: 13.1014 
 
 Surface and Volume Properties
  Accessible surface: 418.449  Positive charged surface: 286.952  Negative charged surface: 131.497  Volume: 194.875
  Hydrophobic surface: 279  Hydrophilic surface: 139.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.