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PUBCHEM-ZINC04259355

 MMsINC code: MMs03108179
Type: Neutral
Formula: C34H32N4O3
SMILES:   O(C(C(=O)N\N=C\c1cn(nc1-c1ccc(OCCC)cc1)-c1ccccc1)C)c1ccc(cc1
)-c1ccccc1
InChI:   InChI=1/C34H32N4O3/c1-3-22-40-31-18-16-28(17-19-31)33-29(24-38(37-33)30-12-8-5-9-13-30)23-35-36-34(39)25(2)41-32-20-14-27(15-21-32)26-10-6-4-7-11-26/h4-21,23-25H,3,22H2,1-2H3,(H,36,39)/b35-23+/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=194.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.655 g/mol  logS: -9.49701  SlogP: 6.9127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256034  Sterimol/B1: 2.31694  Sterimol/B2: 2.59047  Sterimol/B3: 5.15344
  Sterimol/B4: 14.2728  Sterimol/L: 26.0497 
 
 Surface and Volume Properties
  Accessible surface: 941.423  Positive charged surface: 539.714  Negative charged surface: 391.509  Volume: 543.625
  Hydrophobic surface: 806.483  Hydrophilic surface: 134.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.