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PUBCHEM-ZINC00739870

 MMsINC code: MMs02735017
Type: Neutral
Formula: C21H21F3N4O2
SMILES:   FC(F)(F)c1ccc(NC(=O)N(C(CC)C2=Nc3c(cccc3)C(=O)N2C)C)cc1
InChI:   InChI=1/C21H21F3N4O2/c1-4-17(18-26-16-8-6-5-7-15(16)19(29)28(18)3)27(2)20(30)25-14-11-9-13(10-12-14)21(22,23)24/h5-12,17H,4H2,1-3H3,(H,25,30)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.419 g/mol  logS: -5.40265  SlogP: 5.075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146265  Sterimol/B1: 2.29961  Sterimol/B2: 3.16097  Sterimol/B3: 6.13061
  Sterimol/B4: 8.9613  Sterimol/L: 17.6127 
 
 Surface and Volume Properties
  Accessible surface: 646.655  Positive charged surface: 354.736  Negative charged surface: 291.919  Volume: 370.125
  Hydrophobic surface: 457.553  Hydrophilic surface: 189.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.