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ASINEX-ZINC04966861

 MMsINC code: MMs00415673
Type: Neutral
Formula: C24H23FN4
SMILES:   Fc1cc(ccc1)-c1nn2c(N=C3C(CCC3)=C2NCCc2cc(ccc2)C)c1
InChI:   InChI=1/C24H23FN4/c1-16-5-2-6-17(13-16)11-12-26-24-20-9-4-10-21(20)27-23-15-22(28-29(23)24)18-7-3-8-19(25)14-18/h2-3,5-8,13-15,26H,4,9-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.474 g/mol  logS: -6.14243  SlogP: 5.26849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754768  Sterimol/B1: 2.31559  Sterimol/B2: 2.6734  Sterimol/B3: 6.08354
  Sterimol/B4: 10.7243  Sterimol/L: 15.6361 
 
 Surface and Volume Properties
  Accessible surface: 672.253  Positive charged surface: 400.801  Negative charged surface: 271.452  Volume: 379
  Hydrophobic surface: 627.695  Hydrophilic surface: 44.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.