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PUBCHEM-ZINC02502087

 MMsINC code: MMs02889883
Type: Tautomer
Formula: C28H26N2O4
SMILES:   O(CC=C)c1cc(C)c(cc1)/C(/O)=C/1\C(N(Cc2cccnc2)C(=O)C\1=O)c1cc
c(cc1)C
InChI:   InChI=1/C28H26N2O4/c1-4-14-34-22-11-12-23(19(3)15-22)26(31)24-25(21-9-7-18(2)8-10-21)30(28(33)27(24)32)17-20-6-5-13-29-16-20/h4-13,15-16,25,31H,1,14,17H2,2-3H3/b26-24+/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.526 g/mol  logS: -5.86681  SlogP: 5.24704  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131207  Sterimol/B1: 2.275  Sterimol/B2: 4.3844  Sterimol/B3: 5.31375
  Sterimol/B4: 9.1479  Sterimol/L: 19.1222 
 
 Surface and Volume Properties
  Accessible surface: 718.655  Positive charged surface: 457.275  Negative charged surface: 261.38  Volume: 439.375
  Hydrophobic surface: 547.733  Hydrophilic surface: 170.922
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02889881
PUBCHEM-ZINC02502087