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COMGENEX-ZINC04590529

 MMsINC code: MMs01150499
Type: Neutral
Formula: C22H31FN4OS
SMILES:   s1nc(nc1N1CCC(CC1)CNC(=O)CCCCCC)Cc1ccc(F)cc1
InChI:   InChI=1/C22H31FN4OS/c1-2-3-4-5-6-21(28)24-16-18-11-13-27(14-12-18)22-25-20(26-29-22)15-17-7-9-19(23)10-8-17/h7-10,18H,2-6,11-16H2,1H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.581 g/mol  logS: -6.25152  SlogP: 4.57097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301126  Sterimol/B1: 3.41149  Sterimol/B2: 3.96899  Sterimol/B3: 4.17899
  Sterimol/B4: 6.3968  Sterimol/L: 25.1919 
 
 Surface and Volume Properties
  Accessible surface: 766.658  Positive charged surface: 565.604  Negative charged surface: 201.054  Volume: 410.125
  Hydrophobic surface: 656.451  Hydrophilic surface: 110.207
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.