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PUBCHEM-ZINC05596961

 MMsINC code: MMs03318537
Type: Neutral
Formula: C37H30N4O4
SMILES:   O1N(C(C(=O)N)c2ccccc2)C(C2C1C(=O)N(C2=O)c1c2c(ccc1)cccc2)c1c
c2n(c3c(c2cc1)cccc3)CC
InChI:   InChI=1/C37H30N4O4/c1-2-39-28-17-9-8-16-26(28)27-20-19-24(21-30(27)39)32-31-34(45-41(32)33(35(38)42)23-12-4-3-5-13-23)37(44)40(36(31)43)29-18-10-14-22-11-6-7-15-25(22)29/h3-21,31-34H,2H2,1H3,(H2,38,42)/t31-,32+,33-,34-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 594.671 g/mol  logS: -9.888  SlogP: 6.4981  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171585  Sterimol/B1: 2.57027  Sterimol/B2: 5.85555  Sterimol/B3: 7.57093
  Sterimol/B4: 8.70961  Sterimol/L: 17.9968 
 
 Surface and Volume Properties
  Accessible surface: 867.633  Positive charged surface: 470.51  Negative charged surface: 378.949  Volume: 560.625
  Hydrophobic surface: 687.614  Hydrophilic surface: 180.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.