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COMGENEX-ZINC04461331

 MMsINC code: MMs01140831
Type: Neutral
Formula: C23H25FN4OS
SMILES:   s1nc(nc1N1CCC(CC1)CNC(=O)c1ccccc1F)Cc1ccc(cc1)C
InChI:   InChI=1/C23H25FN4OS/c1-16-6-8-17(9-7-16)14-21-26-23(30-27-21)28-12-10-18(11-13-28)15-25-22(29)19-4-2-3-5-20(19)24/h2-9,18H,10-15H2,1H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=116.466 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: 0.0330289  Sterimol/B1: 2.09976  Sterimol/B2: 2.6208  Sterimol/B3: 4.54966
  Sterimol/B4: 9.59764  Sterimol/L: 19.4872 
 
 Surface and Volume Properties
  Accessible surface: 725.81  Positive charged surface: 480.15  Negative charged surface: 245.659  Volume: 402.5
  Hydrophobic surface: 639.911  Hydrophilic surface: 85.899
 
 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.