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CHEMDIV-ZINC02689787

 MMsINC code: MMs00884317
Type: Neutral
Formula: C24H17F2N3O
SMILES:   Fc1cc(ccc1)CN1C=C2C(=NN=C2c2ccc(OC)cc2)c2cc(F)ccc12
InChI:   InChI=1/C24H17F2N3O/c1-30-19-8-5-16(6-9-19)23-21-14-29(13-15-3-2-4-17(25)11-15)22-10-7-18(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)=166.08 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: 0.0575348  Sterimol/B1: 3.16411  Sterimol/B2: 4.1569  Sterimol/B3: 4.62967
  Sterimol/B4: 7.27671  Sterimol/L: 16.461 
 
 Surface and Volume Properties
  Accessible surface: 638.535  Positive charged surface: 344.272  Negative charged surface: 294.263  Volume: 364.5
  Hydrophobic surface: 562.175  Hydrophilic surface: 76.36
 
 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.