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PUBCHEM-ZINC05356488

 MMsINC code: MMs03247160
Type: Neutral
Formula: C21H19N3O
SMILES:   O(C(n1nnc2c1cccc2)Cc1ccccc1-c1ccccc1)C
InChI:   InChI=1/C21H19N3O/c1-25-21(24-20-14-8-7-13-19(20)22-23-24)15-17-11-5-6-12-18(17)16-9-3-2-4-10-16/h2-14,21H,15H2,1H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=115.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.403 g/mol  logS: -5.32979  SlogP: 4.58147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120014  Sterimol/B1: 2.21343  Sterimol/B2: 5.54777  Sterimol/B3: 5.96029
  Sterimol/B4: 6.42239  Sterimol/L: 14.4961 
 
 Surface and Volume Properties
  Accessible surface: 566.971  Positive charged surface: 314.334  Negative charged surface: 250.689  Volume: 328.375
  Hydrophobic surface: 508.65  Hydrophilic surface: 58.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.