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CHEMDIV-ZINC02691912

 MMsINC code: MMs00884539
Type: Neutral
Formula: C24H18FN3O
SMILES:   Fc1ccccc1CN1C=C2C(=NN=C2c2ccc(OC)cc2)c2c1cccc2
InChI:   InChI=1/C24H18FN3O/c1-29-18-12-10-16(11-13-18)23-20-15-28(14-17-6-2-4-8-21(17)25)22-9-5-3-7-19(22)24(20)27-26-23/h2-13,15H,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.426 g/mol  logS: -6.71101  SlogP: 5.2118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580884  Sterimol/B1: 3.10723  Sterimol/B2: 4.22071  Sterimol/B3: 4.49632
  Sterimol/B4: 7.41106  Sterimol/L: 16.4092 
 
 Surface and Volume Properties
  Accessible surface: 623.625  Positive charged surface: 365.382  Negative charged surface: 258.243  Volume: 361.625
  Hydrophobic surface: 547.264  Hydrophilic surface: 76.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.