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NCID-ZINC01682785

 MMsINC code: MMs02316437
Type: Neutral
Formula: C22H20N2O2
SMILES:   Oc1c(cccc1\C=N\c1ccccc1\N=C\c1cccc(C)c1O)C
InChI:   InChI=1/C22H20N2O2/c1-15-7-5-9-17(21(15)25)13-23-19-11-3-4-12-20(19)24-14-18-10-6-8-16(2)22(18)26/h3-14,25-26H,1-2H3/b23-13+,24-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.414 g/mol  logS: -4.8314  SlogP: 5.21584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125638  Sterimol/B1: 2.40785  Sterimol/B2: 2.42635  Sterimol/B3: 4.81272
  Sterimol/B4: 10.6848  Sterimol/L: 14.621 
 
 Surface and Volume Properties
  Accessible surface: 632.711  Positive charged surface: 407.186  Negative charged surface: 225.525  Volume: 350.75
  Hydrophobic surface: 570.686  Hydrophilic surface: 62.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.