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PUBCHEM-ZINC06283881

 MMsINC code: MMs03659490
Type: Neutral
Formula: C22H17N3O2
SMILES:   O1C(C1(n1nnc2c1cccc2)C(=O)c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C22H17N3O2/c1-15-11-13-16(14-12-15)20(26)22(21(27-22)17-7-3-2-4-8-17)25-19-10-6-5-9-18(19)23-24-25/h2-14,21H,1H3/t21-,22+/m0/s1

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Potential Energy
Epot(MMFF94)=89.7021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.397 g/mol  logS: -5.73918  SlogP: 4.45392  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100543  Sterimol/B1: 2.05423  Sterimol/B2: 3.20397  Sterimol/B3: 4.20958
  Sterimol/B4: 10.6221  Sterimol/L: 14.8612 
 
 Surface and Volume Properties
  Accessible surface: 592.891  Positive charged surface: 304.136  Negative charged surface: 288.754  Volume: 344.5
  Hydrophobic surface: 505.053  Hydrophilic surface: 87.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.