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ASINEX-ZINC04812928

 MMsINC code: MMs00372125
Type: Tautomer
Formula: C23H21N3O3
SMILES:   O=C1/C(=C(/O)\c2ccccc2)/C(N(CCCn2ccnc2)C1=O)c1ccccc1
InChI:   InChI=1/C23H21N3O3/c27-21(18-10-5-2-6-11-18)19-20(17-8-3-1-4-9-17)26(23(29)22(19)28)14-7-13-25-15-12-24-16-25/h1-6,8-12,15-16,20,27H,7,13-14H2/b21-19-/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -4.35694  SlogP: 3.757  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141664  Sterimol/B1: 2.46975  Sterimol/B2: 3.04682  Sterimol/B3: 5.47858
  Sterimol/B4: 8.40759  Sterimol/L: 15.57 
 
 Surface and Volume Properties
  Accessible surface: 609.314  Positive charged surface: 400.458  Negative charged surface: 208.856  Volume: 373.5
  Hydrophobic surface: 453.448  Hydrophilic surface: 155.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00372123
ASINEX-ZINC04812928