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PUBCHEM-ZINC06294851

 MMsINC code: MMs03663376
Type: Neutral
Formula: C23H23N3O3
SMILES:   O(C)c1ccc(cc1)CC(=O)N1CC2=C(N=C(NC2=O)Cc2ccccc2)CC1
InChI:   InChI=1/C23H23N3O3/c1-29-18-9-7-17(8-10-18)14-22(27)26-12-11-20-19(15-26)23(28)25-21(24-20)13-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,24,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -4.78145  SlogP: 2.49504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712556  Sterimol/B1: 3.08419  Sterimol/B2: 3.18068  Sterimol/B3: 5.09882
  Sterimol/B4: 7.41589  Sterimol/L: 19.5113 
 
 Surface and Volume Properties
  Accessible surface: 682.584  Positive charged surface: 473.313  Negative charged surface: 209.271  Volume: 374
  Hydrophobic surface: 570.161  Hydrophilic surface: 112.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.