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CHEMDIV-ZINC02689795

 MMsINC code: MMs00884320
Type: Neutral
Formula: C24H17F2N3O
SMILES:   Fc1ccc(cc1)CN1C=C2C(=NN=C2c2ccc(OC)cc2)c2cc(F)ccc12
InChI:   InChI=1/C24H17F2N3O/c1-30-19-9-4-16(5-10-19)23-21-14-29(13-15-2-6-17(25)7-3-15)22-11-8-18(26)12-20(22)24(21)28-27-23/h2-12,14H,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.416 g/mol  logS: -7.00599  SlogP: 5.3509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583278  Sterimol/B1: 3.17248  Sterimol/B2: 4.33109  Sterimol/B3: 4.80196
  Sterimol/B4: 7.30933  Sterimol/L: 16.4465 
 
 Surface and Volume Properties
  Accessible surface: 632.701  Positive charged surface: 338.054  Negative charged surface: 294.648  Volume: 365.625
  Hydrophobic surface: 556.492  Hydrophilic surface: 76.209
 
 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.