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PUBCHEM-ZINC03228608

 MMsINC code: MMs03008733
Type: Neutral
Formula: C28H21N3O2
SMILES:   Oc1ccccc1C(=O)N\N=C\c1c2c(n(c1-c1ccccc1)-c1ccccc1)cccc2
InChI:   InChI=1/C28H21N3O2/c32-26-18-10-8-16-23(26)28(33)30-29-19-24-22-15-7-9-17-25(22)31(21-13-5-2-6-14-21)27(24)20-11-3-1-4-12-20/h1-19,32H,(H,30,33)/b29-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.495 g/mol  logS: -7.57915  SlogP: 5.767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276144  Sterimol/B1: 2.55308  Sterimol/B2: 3.13969  Sterimol/B3: 3.6248
  Sterimol/B4: 11.2632  Sterimol/L: 19.9059 
 
 Surface and Volume Properties
  Accessible surface: 720.454  Positive charged surface: 396.549  Negative charged surface: 319.053  Volume: 422.875
  Hydrophobic surface: 614.007  Hydrophilic surface: 106.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.