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PUBCHEM-ZINC01485682

 MMsINC code: MMs02812181
Type: Neutral
Formula: C26H18N4O2
SMILES:   Oc1ccc(cc1)-c1[nH]c2cc(ccc2n1)-c1cc2[nH]c(nc2cc1)-c1ccc(O)cc
1
InChI:   InChI=1/C26H18N4O2/c31-19-7-1-15(2-8-19)25-27-21-11-5-17(13-23(21)29-25)18-6-12-22-24(14-18)30-26(28-22)16-3-9-20(32)10-4-16/h1-14,31-32H,(H,27,29)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.456 g/mol  logS: -9.29808  SlogP: 5.8514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000720823  Sterimol/B1: 2.09803  Sterimol/B2: 2.18924  Sterimol/B3: 3.46161
  Sterimol/B4: 5.92736  Sterimol/L: 25.1526 
 
 Surface and Volume Properties
  Accessible surface: 700.882  Positive charged surface: 378.945  Negative charged surface: 311.317  Volume: 392.5
  Hydrophobic surface: 528.228  Hydrophilic surface: 172.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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.