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CHEMBRIDGE-ZINC04851702

 MMsINC code: MMs00803125
Type: Neutral
Formula: C23H19N3O2
SMILES:   o1c(nnc1-c1ccccc1)-c1ccc(cc1)C(=O)Nc1cc(ccc1C)C
InChI:   InChI=1/C23H19N3O2/c1-15-8-9-16(2)20(14-15)24-21(27)17-10-12-19(13-11-17)23-26-25-22(28-23)18-6-4-3-5-7-18/h3-14H,1-2H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=111.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.424 g/mol  logS: -8.64195  SlogP: 5.27274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00938319  Sterimol/B1: 2.1363  Sterimol/B2: 2.91781  Sterimol/B3: 3.63234
  Sterimol/B4: 6.78259  Sterimol/L: 21.2172 
 
 Surface and Volume Properties
  Accessible surface: 666.165  Positive charged surface: 361.603  Negative charged surface: 304.562  Volume: 360.375
  Hydrophobic surface: 570.895  Hydrophilic surface: 95.27
 
 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.