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COMGENEX-ZINC04752922

 MMsINC code: MMs01157504
Type: Neutral
Formula: C22H23FN4OS
SMILES:   s1nc(nc1N1CCC(CC1)C(=O)Nc1ccc(cc1)C)Cc1ccc(F)cc1
InChI:   InChI=1/C22H23FN4OS/c1-15-2-8-19(9-3-15)24-21(28)17-10-12-27(13-11-17)22-25-20(26-29-22)14-16-4-6-18(23)7-5-16/h2-9,17H,10-14H2,1H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=122.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -5.95944  SlogP: 4.43149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416455  Sterimol/B1: 3.52199  Sterimol/B2: 3.82996  Sterimol/B3: 3.88327
  Sterimol/B4: 6.36726  Sterimol/L: 21.7767 
 
 Surface and Volume Properties
  Accessible surface: 703.141  Positive charged surface: 463.566  Negative charged surface: 239.574  Volume: 383.125
  Hydrophobic surface: 626.939  Hydrophilic surface: 76.202
 
 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.