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PUBCHEM-ZINC03162544

 MMsINC code: MMs03003648
Type: Neutral
Formula: C25H18N2O3
SMILES:   o1c2c(nc1-c1ccc(OC)cc1)cc(\N=C\c1c3c(ccc1O)cccc3)cc2
InChI:   InChI=1/C25H18N2O3/c1-29-19-10-6-17(7-11-19)25-27-22-14-18(9-13-24(22)30-25)26-15-21-20-5-3-2-4-16(20)8-12-23(21)28/h2-15,28H,1H3/b26-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.43 g/mol  logS: -8.1916  SlogP: 6.1128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217042  Sterimol/B1: 2.45737  Sterimol/B2: 3.9935  Sterimol/B3: 4.44634
  Sterimol/B4: 5.61263  Sterimol/L: 22.6543 
 
 Surface and Volume Properties
  Accessible surface: 685.437  Positive charged surface: 412.166  Negative charged surface: 263.11  Volume: 374.875
  Hydrophobic surface: 590.018  Hydrophilic surface: 95.419
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.