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COMGENEX-ZINC04874748

 MMsINC code: MMs01164845
Type: Neutral
Formula: C22H23FN4OS
SMILES:   s1nc(nc1N1CCC(CC1)CNC(=O)c1ccc(F)cc1)Cc1ccccc1
InChI:   InChI=1/C22H23FN4OS/c23-19-8-6-18(7-9-19)21(28)24-15-17-10-12-27(13-11-17)22-25-20(26-29-22)14-16-4-2-1-3-5-16/h1-9,17H,10-15H2,(H,24,28)

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Potential Energy
Epot(MMFF94)=113.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -5.74941  SlogP: 3.91437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320212  Sterimol/B1: 2.46295  Sterimol/B2: 2.75749  Sterimol/B3: 4.28513
  Sterimol/B4: 8.75924  Sterimol/L: 19.4657 
 
 Surface and Volume Properties
  Accessible surface: 693.246  Positive charged surface: 443.673  Negative charged surface: 249.573  Volume: 383.25
  Hydrophobic surface: 607.973  Hydrophilic surface: 85.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.