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CHEMDIV-ZINC04930735

 MMsINC code: MMs00969988
Type: Neutral
Formula: C20H20FN3O3
SMILES:   Fc1cc(ccc1)-c1[nH]nc(NC(=O)C2=C(C)C(OC23CCCCC3)=O)c1
InChI:   InChI=1/C20H20FN3O3/c1-12-17(20(27-19(12)26)8-3-2-4-9-20)18(25)22-16-11-15(23-24-16)13-6-5-7-14(21)10-13/h5-7,10-11H,2-4,8-9H2,1H3,(H2,22,23,24,25)

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Potential Energy
Epot(MMFF94)=43.2933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.396 g/mol  logS: -5.58494  SlogP: 3.7305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039297  Sterimol/B1: 2.30002  Sterimol/B2: 3.6241  Sterimol/B3: 3.62521
  Sterimol/B4: 8.1204  Sterimol/L: 16.7076 
 
 Surface and Volume Properties
  Accessible surface: 603.717  Positive charged surface: 344.93  Negative charged surface: 258.788  Volume: 336.75
  Hydrophobic surface: 461.398  Hydrophilic surface: 142.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.