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NIH-ZINC06498638

 MMsINC code: MMs02537754
Type: Neutral
Formula: C23H20F3N3O3
SMILES:   FC(F)(F)c1cc(N2C(=O)C3C(C(NC34c3c(NC4=O)cccc3)C(C)C)C2=O)ccc
1
InChI:   InChI=1/C23H20F3N3O3/c1-11(2)18-16-17(22(28-18)14-8-3-4-9-15(14)27-21(22)32)20(31)29(19(16)30)13-7-5-6-12(10-13)23(24,25)26/h3-11,16-18,28H,1-2H3,(H,27,32)/t16-,17-,18-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.425 g/mol  logS: -5.352  SlogP: 3.9094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160714  Sterimol/B1: 2.25393  Sterimol/B2: 3.94777  Sterimol/B3: 4.62196
  Sterimol/B4: 8.69575  Sterimol/L: 16.563 
 
 Surface and Volume Properties
  Accessible surface: 637.145  Positive charged surface: 313.331  Negative charged surface: 323.814  Volume: 375.25
  Hydrophobic surface: 392.074  Hydrophilic surface: 245.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.