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CHEMDIV-ZINC02689775

 MMsINC code: MMs00884312
Type: Neutral
Formula: C25H20FN3O
SMILES:   Fc1ccccc1CN1C=C2C(=NN=C2c2ccccc2)c2cc(OCC)ccc12
InChI:   InChI=1/C25H20FN3O/c1-2-30-19-12-13-23-20(14-19)25-21(24(27-28-25)17-8-4-3-5-9-17)16-29(23)15-18-10-6-7-11-22(18)26/h3-14,16H,2,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.447 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: 0.0508131  Sterimol/B1: 2.6919  Sterimol/B2: 3.265  Sterimol/B3: 4.13104
  Sterimol/B4: 9.53814  Sterimol/L: 18.6647 
 
 Surface and Volume Properties
  Accessible surface: 656.587  Positive charged surface: 379.053  Negative charged surface: 277.533  Volume: 380.625
  Hydrophobic surface: 559.051  Hydrophilic surface: 97.536
 
 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.