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IBS-ZINC02293416

 MMsINC code: MMs01825579
Type: Neutral
Formula: C24H24N2O2
SMILES:   OC(C(=O)NN\C(=C/CC)\c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H24N2O2/c1-2-12-22(19-13-6-3-7-14-19)25-26-23(27)24(28,20-15-8-4-9-16-20)21-17-10-5-11-18-21/h3-18,25,28H,2H2,1H3,(H,26,27)/b22-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.468 g/mol  logS: -5.65551  SlogP: 4.3059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2284  Sterimol/B1: 2.51814  Sterimol/B2: 4.28792  Sterimol/B3: 5.88175
  Sterimol/B4: 9.21342  Sterimol/L: 14.9078 
 
 Surface and Volume Properties
  Accessible surface: 666.287  Positive charged surface: 386.259  Negative charged surface: 280.028  Volume: 376.75
  Hydrophobic surface: 590.47  Hydrophilic surface: 75.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.