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PUBCHEM-ZINC04259789

 MMsINC code: MMs03108391
Type: Neutral
Formula: C32H28N4O3
SMILES:   O(Cc1ccccc1)c1ccc(cc1)-c1nn(cc1\C=N\NC(=O)COc1cc(ccc1)C)-c1c
cccc1
InChI:   InChI=1/C32H28N4O3/c1-24-9-8-14-30(19-24)39-23-31(37)34-33-20-27-21-36(28-12-6-3-7-13-28)35-32(27)26-15-17-29(18-16-26)38-22-25-10-4-2-5-11-25/h2-21H,22-23H2,1H3,(H,34,37)/b33-20+

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Potential Energy
Epot(MMFF94)=176.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.601 g/mol  logS: -8.45626  SlogP: 6.22222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165977  Sterimol/B1: 3.10739  Sterimol/B2: 3.41994  Sterimol/B3: 5.39266
  Sterimol/B4: 11.3698  Sterimol/L: 23.0269 
 
 Surface and Volume Properties
  Accessible surface: 907.455  Positive charged surface: 525.885  Negative charged surface: 381.571  Volume: 507.5
  Hydrophobic surface: 800.948  Hydrophilic surface: 106.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.