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CHEMBRIDGE-ZINC04825853

 MMsINC code: MMs00793999
Type: Neutral
Formula: C23H19N3O2
SMILES:   o1c(nnc1-c1ccc(NC(=O)c2ccccc2C)cc1)-c1ccc(cc1)C
InChI:   InChI=1/C23H19N3O2/c1-15-7-9-17(10-8-15)22-25-26-23(28-22)18-11-13-19(14-12-18)24-21(27)20-6-4-3-5-16(20)2/h3-14H,1-2H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=118.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.424 g/mol  logS: -8.9554  SlogP: 5.27274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00673423  Sterimol/B1: 2.49819  Sterimol/B2: 2.85725  Sterimol/B3: 3.19041
  Sterimol/B4: 6.53025  Sterimol/L: 22.3975 
 
 Surface and Volume Properties
  Accessible surface: 669.177  Positive charged surface: 367.726  Negative charged surface: 301.451  Volume: 359.25
  Hydrophobic surface: 578.196  Hydrophilic surface: 90.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.