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CHEMDIV-ZINC05198106

 MMsINC code: MMs00994997
Type: Neutral
Formula: C22H17N3O2
SMILES:   o1c(nnc1-c1ccccc1)-c1cc(NC(=O)Cc2ccccc2)ccc1
InChI:   InChI=1/C22H17N3O2/c26-20(14-16-8-3-1-4-9-16)23-19-13-7-12-18(15-19)22-25-24-21(27-22)17-10-5-2-6-11-17/h1-13,15H,14H2,(H,23,26)

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Potential Energy
Epot(MMFF94)=101.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.397 g/mol  logS: -8.06903  SlogP: 4.58477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029425  Sterimol/B1: 2.4831  Sterimol/B2: 3.29829  Sterimol/B3: 4.13553
  Sterimol/B4: 9.72524  Sterimol/L: 18.3534 
 
 Surface and Volume Properties
  Accessible surface: 651.166  Positive charged surface: 357.823  Negative charged surface: 293.343  Volume: 345.75
  Hydrophobic surface: 549.574  Hydrophilic surface: 101.592
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.