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CHEMDIV-ZINC05028592

 MMsINC code: MMs00980080
Type: Neutral
Formula: C25H20FN3O
SMILES:   Fc1ccccc1CN1C=C2C(=NN=C2c2ccc(OCC)cc2)c2c1cccc2
InChI:   InChI=1/C25H20FN3O/c1-2-30-19-13-11-17(12-14-19)24-21-16-29(15-18-7-3-5-9-22(18)26)23-10-6-4-8-20(23)25(21)28-27-24/h3-14,16H,2,15H2,1H3

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Potential Energy
Epot(MMFF94)=161.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.453 g/mol  logS: -7.03822  SlogP: 5.6019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047175  Sterimol/B1: 3.19402  Sterimol/B2: 4.14315  Sterimol/B3: 4.96219
  Sterimol/B4: 6.91544  Sterimol/L: 17.6251 
 
 Surface and Volume Properties
  Accessible surface: 667.88  Positive charged surface: 380.973  Negative charged surface: 286.907  Volume: 379.75
  Hydrophobic surface: 566.883  Hydrophilic surface: 100.997
 
 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.