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PUBCHEM-ZINC01002467

 MMsINC code: MMs02754156
Type: Neutral
Formula: C24H19N3O3
SMILES:   O1c2cc(ccc2OC1)C(=O)NCc1cn(nc1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H19N3O3/c28-24(18-11-12-21-22(13-18)30-16-29-21)25-14-19-15-27(20-9-5-2-6-10-20)26-23(19)17-7-3-1-4-8-17/h1-13,15H,14,16H2,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.434 g/mol  logS: -5.8031  SlogP: 4.4644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738042  Sterimol/B1: 2.41512  Sterimol/B2: 3.81613  Sterimol/B3: 4.75254
  Sterimol/B4: 10.4409  Sterimol/L: 19.2087 
 
 Surface and Volume Properties
  Accessible surface: 673.728  Positive charged surface: 371.932  Negative charged surface: 301.796  Volume: 376.375
  Hydrophobic surface: 547.224  Hydrophilic surface: 126.504
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.