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PUBCHEM-ZINC05950700

 MMsINC code: MMs03457285
Type: Neutral
Formula: C22H27FN4O3
SMILES:   Fc1cc2c(nc1N1CCN(CC1)C1CCC=C1)N(C=C(C(O)=O)C2=O)C(C)(C)C
InChI:   InChI=1/C22H27FN4O3/c1-22(2,3)27-13-16(21(29)30)18(28)15-12-17(23)20(24-19(15)27)26-10-8-25(9-11-26)14-6-4-5-7-14/h4,6,12-14H,5,7-11H2,1-3H3,(H,29,30)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=164.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.481 g/mol  logS: -3.39752  SlogP: 2.831  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0476555  Sterimol/B1: 2.47756  Sterimol/B2: 3.31974  Sterimol/B3: 3.86494
  Sterimol/B4: 8.37861  Sterimol/L: 18.9249 
 
 Surface and Volume Properties
  Accessible surface: 648.535  Positive charged surface: 432.457  Negative charged surface: 216.078  Volume: 385.75
  Hydrophobic surface: 420.05  Hydrophilic surface: 228.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.