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CHEMDIV-ZINC02689427

 MMsINC code: MMs00884270
Type: Neutral
Formula: C26H23N3O2
SMILES:   O(CC)c1ccc(cc1)C1=NN=C2C1=CN(c1c2cc(OC)cc1)Cc1ccccc1
InChI:   InChI=1/C26H23N3O2/c1-3-31-20-11-9-19(10-12-20)25-23-17-29(16-18-7-5-4-6-8-18)24-14-13-21(30-2)15-22(24)26(23)28-27-25/h4-15,17H,3,16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -6.79362  SlogP: 5.4714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377423  Sterimol/B1: 3.22299  Sterimol/B2: 4.09829  Sterimol/B3: 5.90303
  Sterimol/B4: 6.20043  Sterimol/L: 19.931 
 
 Surface and Volume Properties
  Accessible surface: 715.397  Positive charged surface: 440.926  Negative charged surface: 274.47  Volume: 403
  Hydrophobic surface: 604.127  Hydrophilic surface: 111.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.