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CHEMDIV-ZINC02687695

 MMsINC code: MMs00884089
Type: Neutral
Formula: C26H21NO4
SMILES:   O1c2c(OC1)cc1N(C=C(C(=O)c3ccc(cc3)C)C(=O)c1c2)Cc1cc(ccc1)C
InChI:   InChI=1/C26H21NO4/c1-16-6-8-19(9-7-16)25(28)21-14-27(13-18-5-3-4-17(2)10-18)22-12-24-23(30-15-31-24)11-20(22)26(21)29/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)=134.338 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: 0.0616687  Sterimol/B1: 3.17839  Sterimol/B2: 4.20771  Sterimol/B3: 6.57875
  Sterimol/B4: 7.86927  Sterimol/L: 17.2426 
 
 Surface and Volume Properties
  Accessible surface: 682.936  Positive charged surface: 396.73  Negative charged surface: 286.206  Volume: 392.125
  Hydrophobic surface: 556.878  Hydrophilic surface: 126.058
 
 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.