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ASINEX-ZINC00534189

 MMsINC code: MMs00138429
Type: Neutral
Formula: C20H17N3O3
SMILES:   o1cccc1C1CC(=O)c2c(nc(nc2)NC(=O)c2ccc(cc2)C)C1
InChI:   InChI=1/C20H17N3O3/c1-12-4-6-13(7-5-12)19(25)23-20-21-11-15-16(22-20)9-14(10-17(15)24)18-3-2-8-26-18/h2-8,11,14H,9-10H2,1H3,(H,21,22,23,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.374 g/mol  logS: -5.31251  SlogP: 3.54299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170496  Sterimol/B1: 2.78797  Sterimol/B2: 3.16589  Sterimol/B3: 3.61132
  Sterimol/B4: 6.67537  Sterimol/L: 19.7572 
 
 Surface and Volume Properties
  Accessible surface: 611.072  Positive charged surface: 359.629  Negative charged surface: 251.442  Volume: 322.375
  Hydrophobic surface: 492.241  Hydrophilic surface: 118.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.