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CHEMDIV-ZINC02688462

 MMsINC code: MMs00884142
Type: Neutral
Formula: C24H18FN3O
SMILES:   Fc1cc2C3=NN=C(C3=CN(c2cc1)Cc1ccccc1OC)c1ccccc1
InChI:   InChI=1/C24H18FN3O/c1-29-22-10-6-5-9-17(22)14-28-15-20-23(16-7-3-2-4-8-16)26-27-24(20)19-13-18(25)11-12-21(19)28/h2-13,15H,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.977 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: 0.0746431  Sterimol/B1: 2.49882  Sterimol/B2: 3.06717  Sterimol/B3: 4.10553
  Sterimol/B4: 9.55603  Sterimol/L: 14.9027 
 
 Surface and Volume Properties
  Accessible surface: 586.88  Positive charged surface: 327.06  Negative charged surface: 259.82  Volume: 362.5
  Hydrophobic surface: 520.493  Hydrophilic surface: 66.387
 
 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.