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CHEMBRIDGE-ZINC04872264

 MMsINC code: MMs00807965
Type: Neutral
Formula: C14H16N2O2
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)C=C)C2)=CC=C1
InChI:   InChI=1/C14H16N2O2/c1-2-13(17)15-7-10-6-11(9-15)12-4-3-5-14(18)16(12)8-10/h2-5,10-11H,1,6-9H2/t10-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -1.77822  SlogP: 0.933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.493367  Sterimol/B1: 2.097  Sterimol/B2: 3.74105  Sterimol/B3: 4.53424
  Sterimol/B4: 7.0405  Sterimol/L: 10.4494 
 
 Surface and Volume Properties
  Accessible surface: 427.727  Positive charged surface: 280.319  Negative charged surface: 147.408  Volume: 235.25
  Hydrophobic surface: 328.007  Hydrophilic surface: 99.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.