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ASINEX-ZINC04980443

 MMsINC code: MMs00420983
Type: Neutral
Formula: C24H23FN4
SMILES:   Fc1ccc(cc1)-c1nn2c(N=C(C=C2N2CC(CCC2)C)c2ccccc2)c1
InChI:   InChI=1/C24H23FN4/c1-17-6-5-13-28(16-17)24-15-21(18-7-3-2-4-8-18)26-23-14-22(27-29(23)24)19-9-11-20(25)12-10-19/h2-4,7-12,14-15,17H,5-6,13,16H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.474 g/mol  logS: -6.56987  SlogP: 5.3539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645724  Sterimol/B1: 2.29423  Sterimol/B2: 2.38032  Sterimol/B3: 5.62353
  Sterimol/B4: 11.4895  Sterimol/L: 17.8255 
 
 Surface and Volume Properties
  Accessible surface: 669.755  Positive charged surface: 400.588  Negative charged surface: 269.167  Volume: 381.375
  Hydrophobic surface: 612.857  Hydrophilic surface: 56.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.