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COMGENEX-ZINC04490224

 MMsINC code: MMs01141606
Type: Neutral
Formula: C19H25FN4OS
SMILES:   s1nc(nc1N1CCC(CC1)C(=O)NCC(C)C)Cc1ccc(F)cc1
InChI:   InChI=1/C19H25FN4OS/c1-13(2)12-21-18(25)15-7-9-24(10-8-15)19-22-17(23-26-19)11-14-3-5-16(20)6-4-14/h3-6,13,15H,7-12H2,1-2H3,(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.5 g/mol  logS: -4.39241  SlogP: 3.25657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370654  Sterimol/B1: 3.11765  Sterimol/B2: 3.20483  Sterimol/B3: 4.06785
  Sterimol/B4: 7.52276  Sterimol/L: 18.857 
 
 Surface and Volume Properties
  Accessible surface: 656.257  Positive charged surface: 460.576  Negative charged surface: 195.681  Volume: 359.625
  Hydrophobic surface: 533.285  Hydrophilic surface: 122.972
 
 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.