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ASINEX-ZINC04945326

 MMsINC code: MMs00410283
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.903 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: 0.239418  Sterimol/B1: 2.42415  Sterimol/B2: 2.59  Sterimol/B3: 6.74773
  Sterimol/B4: 7.8341  Sterimol/L: 16.0763 
 
 Surface and Volume Properties
  Accessible surface: 603.287  Positive charged surface: 450.389  Negative charged surface: 152.899  Volume: 394.5
  Hydrophobic surface: 525.998  Hydrophilic surface: 77.289
 
 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:


MMs00410280
ASINEX-ZINC04945326