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ANALYTICONDISCOVERY-ZINC04236035

 MMsINC code: MMs00031790
Type: Neutral
Formula: C27H22F3N3O4
SMILES:   FC(F)(F)c1ccc(cc1)C(=O)N1CC2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1ccc
(OC)cc1
InChI:   InChI=1/C27H22F3N3O4/c1-37-20-9-4-16(5-10-20)18-6-11-22-21(14-18)26(36)33-13-12-32(15-23(33)24(34)31-22)25(35)17-2-7-19(8-3-17)27(28,29)30/h2-11,14,23H,12-13,15H2,1H3,(H,31,34)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.484 g/mol  logS: -7.29258  SlogP: 4.6114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521052  Sterimol/B1: 2.45094  Sterimol/B2: 4.94919  Sterimol/B3: 5.55153
  Sterimol/B4: 5.76822  Sterimol/L: 22.0379 
 
 Surface and Volume Properties
  Accessible surface: 741.811  Positive charged surface: 392.997  Negative charged surface: 337.36  Volume: 435.5
  Hydrophobic surface: 512.956  Hydrophilic surface: 228.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.