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CHEMBLOCK-ZINC03166155

 MMsINC code: MMs00537389
Type: Neutral
Formula: C28H21N3O
SMILES:   Oc1ccccc1\C=N\c1n(nc(c1-c1ccccc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C28H21N3O/c32-25-19-11-10-16-23(25)20-29-28-26(21-12-4-1-5-13-21)27(22-14-6-2-7-15-22)30-31(28)24-17-8-3-9-18-24/h1-20,32H/b29-20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.496 g/mol  logS: -8.2344  SlogP: 6.6625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105904  Sterimol/B1: 2.53718  Sterimol/B2: 3.49113  Sterimol/B3: 4.48248
  Sterimol/B4: 11.6519  Sterimol/L: 16.9056 
 
 Surface and Volume Properties
  Accessible surface: 700.007  Positive charged surface: 392.856  Negative charged surface: 307.151  Volume: 416.5
  Hydrophobic surface: 656.509  Hydrophilic surface: 43.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.