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CHEMBRIDGE-ZINC02503193

 MMsINC code: MMs00712035
Type: Neutral
Formula: C24H16N4O3
SMILES:   O1c2cc(ccc2OC1)-c1nc2c(cccc2)c(c1)C(=O)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H16N4O3/c29-23(28-24-26-18-7-3-4-8-19(18)27-24)16-12-20(25-17-6-2-1-5-15(16)17)14-9-10-21-22(11-14)31-13-30-21/h1-12H,13H2,(H2,26,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.417 g/mol  logS: -7.31513  SlogP: 4.7591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00209819  Sterimol/B1: 2.38088  Sterimol/B2: 2.61119  Sterimol/B3: 2.73111
  Sterimol/B4: 10.353  Sterimol/L: 20.053 
 
 Surface and Volume Properties
  Accessible surface: 663.562  Positive charged surface: 373.237  Negative charged surface: 279.489  Volume: 367.625
  Hydrophobic surface: 503.672  Hydrophilic surface: 159.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.