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COMGENEX-ZINC06696654

 MMsINC code: MMs01188454
Type: Ionized
Formula: C21H17F3N3O3-
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)NCc1nc2cc(ccc2n1CC1CC1)C(=O)[O-]
InChI:   InChI=1/C21H18F3N3O3/c22-21(23,24)15-3-1-2-13(8-15)19(28)25-10-18-26-16-9-14(20(29)30)6-7-17(16)27(18)11-12-4-5-12/h1-3,6-9,12H,4-5,10-11H2,(H,25,28)(H,29,30)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.379 g/mol  logS: -5.35955  SlogP: 3.6029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111771  Sterimol/B1: 2.88997  Sterimol/B2: 3.80991  Sterimol/B3: 5.99012
  Sterimol/B4: 8.30797  Sterimol/L: 17.735 
 
 Surface and Volume Properties
  Accessible surface: 639.99  Positive charged surface: 293.278  Negative charged surface: 346.713  Volume: 360
  Hydrophobic surface: 350.291  Hydrophilic surface: 289.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01188453
COMGENEX-ZINC06696654