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CHEMDIV-ZINC02689449

 MMsINC code: MMs00884282
Type: Neutral
Formula: C24H18FN3O
SMILES:   Fc1ccc(cc1)CN1C=C2C(=NN=C2c2ccc(OC)cc2)c2c1cccc2
InChI:   InChI=1/C24H18FN3O/c1-29-19-12-8-17(9-13-19)23-21-15-28(14-16-6-10-18(25)11-7-16)22-5-3-2-4-20(22)24(21)27-26-23/h2-13,15H,14H2,1H3

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Potential Energy
Epot(MMFF94)=169.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.426 g/mol  logS: -6.71101  SlogP: 5.2118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584203  Sterimol/B1: 3.16857  Sterimol/B2: 4.33169  Sterimol/B3: 4.76346
  Sterimol/B4: 7.34807  Sterimol/L: 16.4305 
 
 Surface and Volume Properties
  Accessible surface: 642.596  Positive charged surface: 359.736  Negative charged surface: 282.86  Volume: 362.25
  Hydrophobic surface: 562.613  Hydrophilic surface: 79.983
 
 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.