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CHEMDIV-ZINC02689456

 MMsINC code: MMs00884285
Type: Neutral
Formula: C25H19F2N3O
SMILES:   Fc1ccc(cc1)CN1C=C2C(=NN=C2c2ccc(OCC)cc2)c2cc(F)ccc12
InChI:   InChI=1/C25H19F2N3O/c1-2-31-20-10-5-17(6-11-20)24-22-15-30(14-16-3-7-18(26)8-4-16)23-12-9-19(27)13-21(23)25(22)29-28-24/h3-13,15H,2,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.871 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: 0.0471538  Sterimol/B1: 3.25547  Sterimol/B2: 4.25713  Sterimol/B3: 5.25705
  Sterimol/B4: 6.8299  Sterimol/L: 17.6413 
 
 Surface and Volume Properties
  Accessible surface: 673.54  Positive charged surface: 358.024  Negative charged surface: 315.516  Volume: 382.25
  Hydrophobic surface: 574.275  Hydrophilic surface: 99.265
 
 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.