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PUBCHEM-ZINC04260140

 MMsINC code: MMs03108520
Type: Neutral
Formula: C32H28N4O3
SMILES:   O(Cc1ccccc1)c1ccc(cc1)-c1nn(cc1\C=N\NC(=O)COc1ccc(cc1)C)-c1c
cccc1
InChI:   InChI=1/C32H28N4O3/c1-24-12-16-29(17-13-24)39-23-31(37)34-33-20-27-21-36(28-10-6-3-7-11-28)35-32(27)26-14-18-30(19-15-26)38-22-25-8-4-2-5-9-25/h2-21H,22-23H2,1H3,(H,34,37)/b33-20+

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Potential Energy
Epot(MMFF94)=176.701 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: 0.0165008  Sterimol/B1: 2.7255  Sterimol/B2: 3.18753  Sterimol/B3: 3.34252
  Sterimol/B4: 13.7729  Sterimol/L: 23.3213 
 
 Surface and Volume Properties
  Accessible surface: 899.227  Positive charged surface: 520.623  Negative charged surface: 378.604  Volume: 510.25
  Hydrophobic surface: 792.481  Hydrophilic surface: 106.746
 
 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.