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ASINEX-ZINC04945327

 MMsINC code: MMs00410286
Type: Tautomer
Formula: C24H26N2O4
SMILES:   o1cccc1C1C2C(=NC(=C)C1C(OC)=O)CC(CC2=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H26N2O4/c1-14-21(24(28)29-4)23(20-6-5-11-30-20)22-18(25-14)12-16(13-19(22)27)15-7-9-17(10-8-15)26(2)3/h5-11,16,21-23H,1,12-13H2,2-4H3/t16-,21-,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.482 g/mol  logS: -3.97928  SlogP: 3.9496  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0503638  Sterimol/B1: 2.38268  Sterimol/B2: 3.06029  Sterimol/B3: 3.98351
  Sterimol/B4: 8.91789  Sterimol/L: 19.4369 
 
 Surface and Volume Properties
  Accessible surface: 681.762  Positive charged surface: 472.968  Negative charged surface: 208.794  Volume: 395.375
  Hydrophobic surface: 585.865  Hydrophilic surface: 95.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs00410284
ASINEX-ZINC04945327