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COMGENEX-ZINC04561645

 MMsINC code: MMs01146433
Type: Neutral
Formula: C19H25FN4OS
SMILES:   s1nc(nc1N1CCCC1C(=O)NC(C(C)C)C)Cc1ccc(F)cc1
InChI:   InChI=1/C19H25FN4OS/c1-12(2)13(3)21-18(25)16-5-4-10-24(16)19-22-17(23-26-19)11-14-6-8-15(20)9-7-14/h6-9,12-13,16H,4-5,10-11H2,1-3H3,(H,21,25)/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.5 g/mol  logS: -4.96314  SlogP: 3.39747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685248  Sterimol/B1: 3.383  Sterimol/B2: 4.14926  Sterimol/B3: 4.53323
  Sterimol/B4: 7.44569  Sterimol/L: 17.2239 
 
 Surface and Volume Properties
  Accessible surface: 633.986  Positive charged surface: 433.495  Negative charged surface: 200.491  Volume: 359.25
  Hydrophobic surface: 533.379  Hydrophilic surface: 100.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.