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PUBCHEM-ZINC05575825

 MMsINC code: MMs03311703
Type: Neutral
Formula: C23H21N3O3
SMILES:   OC=1N(c2ccc(cc2)C(C)C)C(=O)NC(=O)C=1\C=C/1\c2c(N=C\1C)cccc2
InChI:   InChI=1/C23H21N3O3/c1-13(2)15-8-10-16(11-9-15)26-22(28)19(21(27)25-23(26)29)12-18-14(3)24-20-7-5-4-6-17(18)20/h4-13,28H,1-3H3,(H,25,27,29)/b18-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -6.50331  SlogP: 4.8254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066657  Sterimol/B1: 2.44709  Sterimol/B2: 3.43862  Sterimol/B3: 4.96402
  Sterimol/B4: 6.16009  Sterimol/L: 19.3762 
 
 Surface and Volume Properties
  Accessible surface: 642.409  Positive charged surface: 377.515  Negative charged surface: 264.894  Volume: 365.75
  Hydrophobic surface: 454.717  Hydrophilic surface: 187.692
 
 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.