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COMGENEX-ZINC04457149

 MMsINC code: MMs01140024
Type: Neutral
Formula: C19H25FN4OS
SMILES:   s1nc(nc1N1CC(CCC1)C(=O)NC(CC)C)Cc1ccc(F)cc1
InChI:   InChI=1/C19H25FN4OS/c1-3-13(2)21-18(25)15-5-4-10-24(12-15)19-22-17(23-26-19)11-14-6-8-16(20)9-7-14/h6-9,13,15H,3-5,10-12H2,1-2H3,(H,21,25)/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.5 g/mol  logS: -4.51785  SlogP: 3.39907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703079  Sterimol/B1: 2.60567  Sterimol/B2: 3.65655  Sterimol/B3: 5.55159
  Sterimol/B4: 6.15404  Sterimol/L: 18.2095 
 
 Surface and Volume Properties
  Accessible surface: 657.144  Positive charged surface: 453.838  Negative charged surface: 203.306  Volume: 357.5
  Hydrophobic surface: 542.783  Hydrophilic surface: 114.361
 
 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.