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PUBCHEM-ZINC03115050

 MMsINC code: MMs02995784
Type: Neutral
Formula: C21H19N3O
SMILES:   OC(n1nnc2c1cccc2)(CC)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C21H19N3O/c1-2-21(25,24-20-11-7-6-10-19(20)22-23-24)18-14-12-17(13-15-18)16-8-4-3-5-9-16/h3-15,25H,2H2,1H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=129.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.403 g/mol  logS: -5.62735  SlogP: 4.5132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121356  Sterimol/B1: 2.52433  Sterimol/B2: 2.79497  Sterimol/B3: 4.59744
  Sterimol/B4: 9.6429  Sterimol/L: 15.1748 
 
 Surface and Volume Properties
  Accessible surface: 571.529  Positive charged surface: 281.657  Negative charged surface: 278.517  Volume: 325.625
  Hydrophobic surface: 472.554  Hydrophilic surface: 98.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.