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CHEMDIV-ZINC05028593

 MMsINC code: MMs00980081
Type: Neutral
Formula: C24H18FN3O
SMILES:   Fc1cc(ccc1)CN1C=C2C(=NN=C2c2ccccc2)c2cc(OC)ccc12
InChI:   InChI=1/C24H18FN3O/c1-29-19-10-11-22-20(13-19)24-21(23(26-27-24)17-7-3-2-4-8-17)15-28(22)14-16-6-5-9-18(25)12-16/h2-13,15H,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.208 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: 0.0657324  Sterimol/B1: 2.42949  Sterimol/B2: 3.49673  Sterimol/B3: 3.87077
  Sterimol/B4: 9.45914  Sterimol/L: 17.0213 
 
 Surface and Volume Properties
  Accessible surface: 639.399  Positive charged surface: 358.367  Negative charged surface: 281.033  Volume: 361.75
  Hydrophobic surface: 560.012  Hydrophilic surface: 79.387
 
 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.