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PUBCHEM-ZINC06450334

 MMsINC code: MMs03739515
Type: Neutral
Formula: C21H19N3O
SMILES:   O(c1cc(ccc1)-c1c(CC)c(nc(N)c1C#N)C)c1ccccc1
InChI:   InChI=1/C21H19N3O/c1-3-18-14(2)24-21(23)19(13-22)20(18)15-8-7-11-17(12-15)25-16-9-5-4-6-10-16/h4-12H,3H2,1-2H3,(H2,23,24)

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Potential Energy
Epot(MMFF94)=92.3064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.403 g/mol  logS: -5.70798  SlogP: 4.86557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243898  Sterimol/B1: 2.26594  Sterimol/B2: 4.75102  Sterimol/B3: 5.02379
  Sterimol/B4: 8.38786  Sterimol/L: 14.3495 
 
 Surface and Volume Properties
  Accessible surface: 563.331  Positive charged surface: 330.04  Negative charged surface: 232.361  Volume: 332.375
  Hydrophobic surface: 414.285  Hydrophilic surface: 149.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.