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PUBCHEM-ZINC05125871

 MMsINC code: MMs03205749
Type: Neutral
Formula: C22H18N4O3
SMILES:   O(C)c1cccc(\C=N\NC(=O)c2[nH]nc(c2)-c2cc3c(cc2)cccc3)c1O
InChI:   InChI=1/C22H18N4O3/c1-29-20-8-4-7-17(21(20)27)13-23-26-22(28)19-12-18(24-25-19)16-10-9-14-5-2-3-6-15(14)11-16/h2-13,27H,1H3,(H,24,25)(H,26,28)/b23-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.411 g/mol  logS: -6.0886  SlogP: 3.708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00133393  Sterimol/B1: 2.36057  Sterimol/B2: 2.38722  Sterimol/B3: 2.56466
  Sterimol/B4: 6.81407  Sterimol/L: 22.636 
 
 Surface and Volume Properties
  Accessible surface: 680.997  Positive charged surface: 410.807  Negative charged surface: 258.543  Volume: 362.125
  Hydrophobic surface: 503.101  Hydrophilic surface: 177.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.