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CHEMDIV-ZINC04937009

 MMsINC code: MMs00971241
Type: Neutral
Formula: C26H21NO4
SMILES:   O1c2c(OC1)cc1N(C=C(C(=O)c3ccc(cc3)C)C(=O)c1c2)Cc1ccc(cc1)C
InChI:   InChI=1/C26H21NO4/c1-16-3-7-18(8-4-16)13-27-14-21(25(28)19-9-5-17(2)6-10-19)26(29)20-11-23-24(12-22(20)27)31-15-30-23/h3-12,14H,13,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.457 g/mol  logS: -6.81829  SlogP: 5.26824  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.058194  Sterimol/B1: 2.58804  Sterimol/B2: 2.63423  Sterimol/B3: 4.91886
  Sterimol/B4: 10.8063  Sterimol/L: 18.202 
 
 Surface and Volume Properties
  Accessible surface: 685.849  Positive charged surface: 401.871  Negative charged surface: 283.978  Volume: 393.75
  Hydrophobic surface: 560.642  Hydrophilic surface: 125.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.