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CHEMBRIDGE-ZINC00707882

 MMsINC code: MMs00641379
Type: Tautomer
Formula: C34H36N2O4
SMILES:   O(C)c1ccc(cc1)C1CC(=O)C2C(=NC(=C)C(C(OCCc3ccccc3)=O)C2c2ccc(
N(C)C)cc2)C1
InChI:   InChI=1/C34H36N2O4/c1-22-31(34(38)40-19-18-23-8-6-5-7-9-23)32(25-10-14-27(15-11-25)36(2)3)33-29(35-22)20-26(21-30(33)37)24-12-16-28(39-4)17-13-24/h5-17,26,31-33H,1,18-21H2,2-4H3/t26-,31+,32+,33+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=227.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.672 g/mol  logS: -6.10746  SlogP: 5.97807  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.170243  Sterimol/B1: 3.21562  Sterimol/B2: 4.42015  Sterimol/B3: 6.8174
  Sterimol/B4: 8.13673  Sterimol/L: 17.9038 
 
 Surface and Volume Properties
  Accessible surface: 764.419  Positive charged surface: 545.834  Negative charged surface: 218.585  Volume: 525.5
  Hydrophobic surface: 694.367  Hydrophilic surface: 70.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00641378
CHEMBRIDGE-ZINC00707882