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ASINEX-ZINC00626483

 MMsINC code: MMs00142776
Type: Tautomer
Formula: C21H19N3O3
SMILES:   O=C1C(C(=O)C)C(N(CCc2c3c([nH]c2)cccc3)C1=O)c1cccnc1
InChI:   InChI=1/C21H19N3O3/c1-13(25)18-19(15-5-4-9-22-11-15)24(21(27)20(18)26)10-8-14-12-23-17-7-3-2-6-16(14)17/h2-7,9,11-12,18-19,23H,8,10H2,1H3/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.401 g/mol  logS: -2.86153  SlogP: 2.55867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854343  Sterimol/B1: 3.03373  Sterimol/B2: 4.63393  Sterimol/B3: 5.14239
  Sterimol/B4: 5.65141  Sterimol/L: 16.3984 
 
 Surface and Volume Properties
  Accessible surface: 585.636  Positive charged surface: 342.321  Negative charged surface: 238.211  Volume: 340.875
  Hydrophobic surface: 425.201  Hydrophilic surface: 160.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00142774
ASINEX-ZINC00626483