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MAYBRIDGE-ZINC04300502

 MMsINC code: MMs02163911
Type: Neutral
Formula: C12H18N2O2
SMILES:   O(\N=C(/C)\c1cc[nH]c1)C(=O)CCCCC
InChI:   InChI=1/C12H18N2O2/c1-3-4-5-6-12(15)16-14-10(2)11-7-8-13-9-11/h7-9,13H,3-6H2,1-2H3/b14-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.288 g/mol  logS: -2.41849  SlogP: 2.8622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138758  Sterimol/B1: 2.37499  Sterimol/B2: 2.51518  Sterimol/B3: 4.14834
  Sterimol/B4: 4.24385  Sterimol/L: 17.5695 
 
 Surface and Volume Properties
  Accessible surface: 500.702  Positive charged surface: 336.053  Negative charged surface: 164.648  Volume: 232
  Hydrophobic surface: 347.343  Hydrophilic surface: 153.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.