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MAYBRIDGE-ZINC04368860

 MMsINC code: MMs02171812
Type: Neutral
Formula: C25H19N3O3
SMILES:   O=C1/C(=N\Nc2ccc(cc2)C(=O)C)/c2c(C=C1C(=O)Nc1ccccc1)cccc2
InChI:   InChI=1/C25H19N3O3/c1-16(29)17-11-13-20(14-12-17)27-28-23-21-10-6-5-7-18(21)15-22(24(23)30)25(31)26-19-8-3-2-4-9-19/h2-15,27H,1H3,(H,26,31)/b28-23-

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Potential Energy
Epot(MMFF94)=127.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.445 g/mol  logS: -6.58357  SlogP: 4.3102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0256178  Sterimol/B1: 2.86939  Sterimol/B2: 3.76902  Sterimol/B3: 4.05549
  Sterimol/B4: 10.1382  Sterimol/L: 19.1183 
 
 Surface and Volume Properties
  Accessible surface: 696.611  Positive charged surface: 366.527  Negative charged surface: 330.085  Volume: 388.875
  Hydrophobic surface: 583.85  Hydrophilic surface: 112.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.