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PUBCHEM-ZINC05930102

 MMsINC code: MMs03448906
Type: Neutral
Formula: C22H21F2N3O3
SMILES:   Fc1cc2c(N(C=C(C(O)=O)C2=O)c2ccc(F)cc2)cc1N1CC(NC(C1)C)C
InChI:   InChI=1/C22H21F2N3O3/c1-12-9-26(10-13(2)25-12)20-8-19-16(7-18(20)24)21(28)17(22(29)30)11-27(19)15-5-3-14(23)4-6-15/h3-8,11-13,25H,9-10H2,1-2H3,(H,29,30)/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.424 g/mol  logS: -4.95547  SlogP: 3.4543  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134282  Sterimol/B1: 2.58646  Sterimol/B2: 3.90567  Sterimol/B3: 6.00081
  Sterimol/B4: 8.67996  Sterimol/L: 15.7769 
 
 Surface and Volume Properties
  Accessible surface: 639.073  Positive charged surface: 386.026  Negative charged surface: 253.047  Volume: 368.25
  Hydrophobic surface: 440.628  Hydrophilic surface: 198.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.