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PUBCHEM-ZINC01125340

 MMsINC code: MMs02775322
Type: Neutral
Formula: C23H19N3O2
SMILES:   o1c(nnc1-c1ccccc1)-c1ccc(NC(=O)c2cc(C)c(cc2)C)cc1
InChI:   InChI=1/C23H19N3O2/c1-15-8-9-19(14-16(15)2)21(27)24-20-12-10-18(11-13-20)23-26-25-22(28-23)17-6-4-3-5-7-17/h3-14H,1-2H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=112.497 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: 0.00808108  Sterimol/B1: 2.33516  Sterimol/B2: 3.62628  Sterimol/B3: 4.74383
  Sterimol/B4: 4.83985  Sterimol/L: 22.1637 
 
 Surface and Volume Properties
  Accessible surface: 672.265  Positive charged surface: 358.263  Negative charged surface: 314.002  Volume: 360.5
  Hydrophobic surface: 570.932  Hydrophilic surface: 101.333
 
 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.