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PUBCHEM-ZINC00552676

MMsINC code: MMs02701692

Type: Neutral
Formula: C22H16N2O2
SMILES:   o1c2c(nc1-c1cc(ccc1)-c1oc3c(n1)cc(cc3)C)cc(cc2)C
InChI:   InChI=1/C22H16N2O2/c1-13-6-8-19-17(10-13)23-21(25-19)15-4-3-5-16(12-15)22-24-18-11-14(2)7-9-20(18)26-22/h3-12H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.9311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.382 g/mol  logS: -8.96406  SlogP: 5.91984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00263945  Sterimol/B1: 2.10247  Sterimol/B2: 2.51198  Sterimol/B3: 3.66733
  Sterimol/B4: 6.97754  Sterimol/L: 20.3553 
 
 Surface and Volume Properties
  Accessible surface: 629.297  Positive charged surface: 358.044  Negative charged surface: 271.252  Volume: 330.375
  Hydrophobic surface: 550.05  Hydrophilic surface: 79.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.