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COMGENEX-ZINC06690734

 MMsINC code: MMs01186242
Type: Neutral
Formula: C20H18F3N3O3
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)NC(C)c1nc2cc(ccc2n1CC)C(O)=O
InChI:   InChI=1/C20H18F3N3O3/c1-3-26-16-8-7-13(19(28)29)10-15(16)25-17(26)11(2)24-18(27)12-5-4-6-14(9-12)20(21,22)23/h4-11H,3H2,1-2H3,(H,24,27)(H,28,29)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.376 g/mol  logS: -5.12481  SlogP: 4.9376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545114  Sterimol/B1: 2.4463  Sterimol/B2: 3.3128  Sterimol/B3: 4.42895
  Sterimol/B4: 9.2965  Sterimol/L: 18.4712 
 
 Surface and Volume Properties
  Accessible surface: 640.519  Positive charged surface: 311.587  Negative charged surface: 328.932  Volume: 350.75
  Hydrophobic surface: 347.535  Hydrophilic surface: 292.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01186243
COMGENEX-ZINC06690734