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COMGENEX-ZINC04519669

 MMsINC code: MMs01144618
Type: Neutral
Formula: C23H25FN4OS
SMILES:   s1nc(nc1N1CCC(CC1)CNC(=O)c1ccccc1C)Cc1ccc(F)cc1
InChI:   InChI=1/C23H25FN4OS/c1-16-4-2-3-5-20(16)22(29)25-15-18-10-12-28(13-11-18)23-26-21(27-30-23)14-17-6-8-19(24)9-7-17/h2-9,18H,10-15H2,1H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=126.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -6.22333  SlogP: 4.22279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06226  Sterimol/B1: 2.92227  Sterimol/B2: 4.4776  Sterimol/B3: 5.0943
  Sterimol/B4: 6.05114  Sterimol/L: 21.4527 
 
 Surface and Volume Properties
  Accessible surface: 724.184  Positive charged surface: 480.695  Negative charged surface: 243.489  Volume: 400.375
  Hydrophobic surface: 652.425  Hydrophilic surface: 71.759
 
 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.