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CHEMDIV-ZINC02688260

MMsINC code: MMs00884123

Type: Neutral
Formula: C25H19N3O3
SMILES:   O1c2c(OC1)cc1N(C=C3C(=NN=C3c3ccc(OC)cc3)c1c2)Cc1ccccc1
InChI:   InChI=1/C25H19N3O3/c1-29-18-9-7-17(8-10-18)24-20-14-28(13-16-5-3-2-4-6-16)21-12-23-22(30-15-31-23)11-19(21)25(20)27-26-24/h2-12,14H,13,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=181.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.445 g/mol  logS: -6.37113  SlogP: 4.8014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479776  Sterimol/B1: 3.22476  Sterimol/B2: 4.10478  Sterimol/B3: 5.60708
  Sterimol/B4: 6.32473  Sterimol/L: 18.65 
 
 Surface and Volume Properties
  Accessible surface: 676.065  Positive charged surface: 414.669  Negative charged surface: 261.396  Volume: 384
  Hydrophobic surface: 539.522  Hydrophilic surface: 136.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.