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PUBCHEM-ZINC04859027

 MMsINC code: MMs03179477
Type: Neutral
Formula: C23H18N4O4
SMILES:   O1CCOc2c1cc(cc2)C1=NN(CC(=O)Nc2cc3c(nc2)cccc3)C(=O)C=C1
InChI:   InChI=1/C23H18N4O4/c28-22(25-17-11-15-3-1-2-4-18(15)24-13-17)14-27-23(29)8-6-19(26-27)16-5-7-20-21(12-16)31-10-9-30-20/h1-8,11-13H,9-10,14H2,(H,25,28)

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Potential Energy
Epot(MMFF94)=154.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.421 g/mol  logS: -5.45229  SlogP: 2.7472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806819  Sterimol/B1: 2.11997  Sterimol/B2: 2.33868  Sterimol/B3: 5.31251
  Sterimol/B4: 9.42714  Sterimol/L: 17.9991 
 
 Surface and Volume Properties
  Accessible surface: 682.191  Positive charged surface: 435.455  Negative charged surface: 241.718  Volume: 375.5
  Hydrophobic surface: 547.625  Hydrophilic surface: 134.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.