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PUBCHEM-ZINC06194182

 MMsINC code: MMs03595536
Type: Tautomer
Formula: C25H22N2O5
SMILES:   O(C)c1cc(C)c(cc1)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=O)c1ccc(O
)cc1
InChI:   InChI=1/C25H22N2O5/c1-15-12-19(32-2)9-10-20(15)23(29)21-22(17-5-7-18(28)8-6-17)27(25(31)24(21)30)14-16-4-3-11-26-13-16/h3-13,22,28-29H,14H2,1-2H3/b23-21-/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.46 g/mol  logS: -4.53471  SlogP: 4.08802  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.24625  Sterimol/B1: 2.01865  Sterimol/B2: 5.21728  Sterimol/B3: 6.30255
  Sterimol/B4: 7.1132  Sterimol/L: 15.7749 
 
 Surface and Volume Properties
  Accessible surface: 611.875  Positive charged surface: 415.214  Negative charged surface: 196.661  Volume: 401.125
  Hydrophobic surface: 429.475  Hydrophilic surface: 182.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03595535
PUBCHEM-ZINC06194182