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PUBCHEM-ZINC03979876

 MMsINC code: MMs03086186
Type: Tautomer
Formula: C34H32N2O5
SMILES:   O(c1cc(ccc1)C\1N(Cc2cccnc2)C(=O)C(=O)/C/1=C(\O)/c1ccc(OCCCC)
cc1C)c1ccccc1
InChI:   InChI=1/C34H32N2O5/c1-3-4-18-40-27-15-16-29(23(2)19-27)32(37)30-31(36(34(39)33(30)38)22-24-10-9-17-35-21-24)25-11-8-14-28(20-25)41-26-12-6-5-7-13-26/h5-17,19-21,31,37H,3-4,18,22H2,1-2H3/b32-30+/t31-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.639 g/mol  logS: -7.72357  SlogP: 7.34502  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143552  Sterimol/B1: 2.96005  Sterimol/B2: 6.32821  Sterimol/B3: 7.66067
  Sterimol/B4: 8.39176  Sterimol/L: 21.6192 
 
 Surface and Volume Properties
  Accessible surface: 857.268  Positive charged surface: 556.128  Negative charged surface: 301.14  Volume: 531.125
  Hydrophobic surface: 731.492  Hydrophilic surface: 125.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03086183
PUBCHEM-ZINC03979876