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ASINEX-ZINC04725792

 MMsINC code: MMs00366278
Type: Neutral
Formula: C12H18N2O3
SMILES:   O=C1N(CC(=O)N(C)C)C(=O)C2C1CCCC2
InChI:   InChI=1/C12H18N2O3/c1-13(2)10(15)7-14-11(16)8-5-3-4-6-9(8)12(14)17/h8-9H,3-7H2,1-2H3/t8-,9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.287 g/mol  logS: -1.35563  SlogP: 0.2498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138963  Sterimol/B1: 2.06104  Sterimol/B2: 3.56396  Sterimol/B3: 4.44187
  Sterimol/B4: 5.54494  Sterimol/L: 12.6466 
 
 Surface and Volume Properties
  Accessible surface: 439.257  Positive charged surface: 344.49  Negative charged surface: 94.7671  Volume: 228
  Hydrophobic surface: 350.116  Hydrophilic surface: 89.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.