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ASINEX-ZINC00301137

 MMsINC code: MMs00113868
Type: Neutral
Formula: C22H20N2O2
SMILES:   Oc1c(cccc1\C=N\NC(=O)Cc1c2c(ccc1)cccc2)CC=C
InChI:   InChI=1/C22H20N2O2/c1-2-7-17-10-6-12-19(22(17)26)15-23-24-21(25)14-18-11-5-9-16-8-3-4-13-20(16)18/h2-6,8-13,15,26H,1,7,14H2,(H,24,25)/b23-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.414 g/mol  logS: -6.27371  SlogP: 3.96664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101546  Sterimol/B1: 2.097  Sterimol/B2: 3.95534  Sterimol/B3: 5.65164
  Sterimol/B4: 8.20932  Sterimol/L: 16.4921 
 
 Surface and Volume Properties
  Accessible surface: 639.346  Positive charged surface: 386.676  Negative charged surface: 244.353  Volume: 346.5
  Hydrophobic surface: 500.665  Hydrophilic surface: 138.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.