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PUBCHEM-ZINC00643682

 MMsINC code: MMs02719195
Type: Neutral
Formula: C26H21NO3
SMILES:   o1nc(-c2c(cc(cc2C)C)C)c(C(=O)c2ccccc2)c1C(=O)c1ccccc1
InChI:   InChI=1/C26H21NO3/c1-16-14-17(2)21(18(3)15-16)23-22(24(28)19-10-6-4-7-11-19)26(30-27-23)25(29)20-12-8-5-9-13-20/h4-15H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.458 g/mol  logS: -8.14671  SlogP: 5.72886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16171  Sterimol/B1: 2.98105  Sterimol/B2: 4.65654  Sterimol/B3: 4.81986
  Sterimol/B4: 8.74822  Sterimol/L: 17.2681 
 
 Surface and Volume Properties
  Accessible surface: 653.224  Positive charged surface: 343.003  Negative charged surface: 310.221  Volume: 389.5
  Hydrophobic surface: 594.66  Hydrophilic surface: 58.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.