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COMGENEX-ZINC04561621

 MMsINC code: MMs01146423
Type: Neutral
Formula: C19H25FN4OS
SMILES:   s1nc(nc1N1CC(CCC1)C(=O)NCC(C)C)Cc1ccc(F)cc1
InChI:   InChI=1/C19H25FN4OS/c1-13(2)11-21-18(25)15-4-3-9-24(12-15)19-22-17(23-26-19)10-14-5-7-16(20)8-6-14/h5-8,13,15H,3-4,9-12H2,1-2H3,(H,21,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1138 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: 0.0747106  Sterimol/B1: 2.82096  Sterimol/B2: 3.0644  Sterimol/B3: 5.44837
  Sterimol/B4: 8.68255  Sterimol/L: 17.3331 
 
 Surface and Volume Properties
  Accessible surface: 667.077  Positive charged surface: 466.739  Negative charged surface: 200.338  Volume: 359.875
  Hydrophobic surface: 552.446  Hydrophilic surface: 114.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.