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CHEMSTAR-ZINC04520453

 MMsINC code: MMs01114285
Type: Neutral
Formula: C23H21N3O
SMILES:   Oc1ccc2c(cccc2)c1\C=N\c1c(n(nc1C)Cc1ccccc1)C
InChI:   InChI=1/C23H21N3O/c1-16-23(17(2)26(25-16)15-18-8-4-3-5-9-18)24-14-21-20-11-7-6-10-19(20)12-13-22(21)27/h3-14,27H,15H2,1-2H3/b24-14+

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Potential Energy
Epot(MMFF94)=108.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.441 g/mol  logS: -5.55028  SlogP: 5.42404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122865  Sterimol/B1: 2.3674  Sterimol/B2: 2.56431  Sterimol/B3: 6.80811
  Sterimol/B4: 7.88504  Sterimol/L: 15.9971 
 
 Surface and Volume Properties
  Accessible surface: 637.697  Positive charged surface: 376.974  Negative charged surface: 249.908  Volume: 361.125
  Hydrophobic surface: 572.95  Hydrophilic surface: 64.747
 
 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.