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PUBCHEM-ZINC02904783

 MMsINC code: MMs02956922
Type: Neutral
Formula: C31H23N3O4
SMILES:   O(C(=O)c1cc(NC(=O)c2ccc(NC(=O)c3cc(nc4c3cccc4)-c3ccccc3)cc2)
ccc1)C
InChI:   InChI=1/C31H23N3O4/c1-38-31(37)22-10-7-11-24(18-22)33-29(35)21-14-16-23(17-15-21)32-30(36)26-19-28(20-8-3-2-4-9-20)34-27-13-6-5-12-25(26)27/h2-19H,1H3,(H,32,36)(H,33,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.542 g/mol  logS: -8.69031  SlogP: 6.193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329447  Sterimol/B1: 2.36004  Sterimol/B2: 6.24758  Sterimol/B3: 6.84926
  Sterimol/B4: 7.12303  Sterimol/L: 24.7002 
 
 Surface and Volume Properties
  Accessible surface: 829.821  Positive charged surface: 467.009  Negative charged surface: 352.025  Volume: 478.625
  Hydrophobic surface: 704.72  Hydrophilic surface: 125.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.