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PUBCHEM-ZINC05576485

 MMsINC code: MMs03312122
Type: Neutral
Formula: C23H21N3O3
SMILES:   OC=1N(c2cccc(C)c2C)C(=O)NC(=O)C=1\C=C\1/c2c(N=C/1)c(ccc2)CC
InChI:   InChI=1/C23H21N3O3/c1-4-15-8-6-9-17-16(12-24-20(15)17)11-18-21(27)25-23(29)26(22(18)28)19-10-5-7-13(2)14(19)3/h5-12,28H,4H2,1-3H3,(H,25,27,29)/b16-11-

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Potential Energy
Epot(MMFF94)=120.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -6.00287  SlogP: 4.49111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929573  Sterimol/B1: 3.89161  Sterimol/B2: 4.11212  Sterimol/B3: 4.52972
  Sterimol/B4: 5.40973  Sterimol/L: 17.6861 
 
 Surface and Volume Properties
  Accessible surface: 627.785  Positive charged surface: 392.782  Negative charged surface: 235.002  Volume: 368.5
  Hydrophobic surface: 444.623  Hydrophilic surface: 183.162
 
 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.