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CHEMDIV-ZINC02690577

 MMsINC code: MMs00884435
Type: Neutral
Formula: C25H19F2N3O
SMILES:   Fc1ccccc1CN1C=C2C(=NN=C2c2ccc(F)cc2)c2cc(OCC)ccc12
InChI:   InChI=1/C25H19F2N3O/c1-2-31-19-11-12-23-20(13-19)25-21(15-30(23)14-17-5-3-4-6-22(17)27)24(28-29-25)16-7-9-18(26)10-8-16/h3-13,15H,2,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.443 g/mol  logS: -7.3332  SlogP: 5.741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050552  Sterimol/B1: 2.69466  Sterimol/B2: 3.2665  Sterimol/B3: 4.13006
  Sterimol/B4: 9.5362  Sterimol/L: 18.9425 
 
 Surface and Volume Properties
  Accessible surface: 663.251  Positive charged surface: 365.876  Negative charged surface: 297.376  Volume: 384
  Hydrophobic surface: 564.53  Hydrophilic surface: 98.721
 
 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.