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CHEMBLOCK-ZINC04557814

 MMsINC code: MMs00556639
Type: Neutral
Formula: C24H19N3O
SMILES:   Oc1ccc(N=Nc2c3c(ccc2)cccc3)cc1\C=N\c1ccccc1C
InChI:   InChI=1/C24H19N3O/c1-17-7-2-5-11-22(17)25-16-19-15-20(13-14-24(19)28)26-27-23-12-6-9-18-8-3-4-10-21(18)23/h2-16,28H,1H3/b25-16+,27-26+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.436 g/mol  logS: -6.87882  SlogP: 7.01982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188463  Sterimol/B1: 2.35988  Sterimol/B2: 3.42721  Sterimol/B3: 4.61149
  Sterimol/B4: 6.77357  Sterimol/L: 20.6577 
 
 Surface and Volume Properties
  Accessible surface: 669.449  Positive charged surface: 371.754  Negative charged surface: 286.297  Volume: 368.125
  Hydrophobic surface: 625.992  Hydrophilic surface: 43.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.