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PUBCHEM-ZINC05359018

 MMsINC code: MMs03247956
Type: Neutral
Formula: C23H18N4O3
SMILES:   Oc1cc(ccc1O)\C=N\NC(=O)c1[nH]nc(c1)-c1c2c3c(CCc3ccc2)cc1
InChI:   InChI=1/C23H18N4O3/c28-20-9-4-13(10-21(20)29)12-24-27-23(30)19-11-18(25-26-19)16-8-7-15-6-5-14-2-1-3-17(16)22(14)15/h1-4,7-12,28-29H,5-6H2,(H,25,26)(H,27,30)/b24-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.422 g/mol  logS: -6.52207  SlogP: 3.50354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00247607  Sterimol/B1: 2.3342  Sterimol/B2: 2.43233  Sterimol/B3: 2.54866
  Sterimol/B4: 7.4832  Sterimol/L: 22.2314 
 
 Surface and Volume Properties
  Accessible surface: 678.849  Positive charged surface: 400.31  Negative charged surface: 267.468  Volume: 365.375
  Hydrophobic surface: 449.897  Hydrophilic surface: 228.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.