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ASINEX-ZINC04856805

 MMsINC code: MMs00385515
Type: Neutral
Formula: C22H26FN3OS
SMILES:   S=C(NC1CC2N(C(C1)CC2)Cc1ccc(F)cc1)Nc1cc(OC)ccc1
InChI:   InChI=1/C22H26FN3OS/c1-27-21-4-2-3-17(13-21)24-22(28)25-18-11-19-9-10-20(12-18)26(19)14-15-5-7-16(23)8-6-15/h2-8,13,18-20H,9-12,14H2,1H3,(H2,24,25,28)/t18-,19-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.534 g/mol  logS: -5.76074  SlogP: 4.5827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616171  Sterimol/B1: 3.9422  Sterimol/B2: 4.32269  Sterimol/B3: 4.61082
  Sterimol/B4: 5.01405  Sterimol/L: 20.3405 
 
 Surface and Volume Properties
  Accessible surface: 664.333  Positive charged surface: 431.871  Negative charged surface: 232.462  Volume: 379.375
  Hydrophobic surface: 572.911  Hydrophilic surface: 91.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00385516
ASINEX-ZINC04856805