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COMGENEX-ZINC04528240

MMsINC code: MMs01145788

Type: Neutral
Formula: C22H29FN4OS
SMILES:   s1nc(nc1N1CCC(CC1)CNC(=O)C1CCCCC1)Cc1ccc(F)cc1
InChI:   InChI=1/C22H29FN4OS/c23-19-8-6-16(7-9-19)14-20-25-22(29-26-20)27-12-10-17(11-13-27)15-24-21(28)18-4-2-1-3-5-18/h6-9,17-18H,1-5,10-15H2,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=93.4978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.565 g/mol  logS: -5.83603  SlogP: 4.18087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526046  Sterimol/B1: 3.54761  Sterimol/B2: 3.84002  Sterimol/B3: 4.63295
  Sterimol/B4: 5.13997  Sterimol/L: 21.7918 
 
 Surface and Volume Properties
  Accessible surface: 718.414  Positive charged surface: 528.512  Negative charged surface: 189.902  Volume: 398.375
  Hydrophobic surface: 642.337  Hydrophilic surface: 76.077
 
 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.