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COMGENEX-ZINC06690494

 MMsINC code: MMs01185904
Type: Neutral
Formula: C20H18F3N3O3
SMILES:   FC(F)(F)c1cc(ccc1)Cn1c2c(nc1CCNC(=O)C)cc(cc2)C(O)=O
InChI:   InChI=1/C20H18F3N3O3/c1-12(27)24-8-7-18-25-16-10-14(19(28)29)5-6-17(16)26(18)11-13-3-2-4-15(9-13)20(21,22)23/h2-6,9-10H,7-8,11H2,1H3,(H,24,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.376 g/mol  logS: -4.53922  SlogP: 4.05807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687604  Sterimol/B1: 3.4524  Sterimol/B2: 3.49248  Sterimol/B3: 6.20504
  Sterimol/B4: 7.13194  Sterimol/L: 16.5064 
 
 Surface and Volume Properties
  Accessible surface: 640.645  Positive charged surface: 326.342  Negative charged surface: 314.303  Volume: 350.125
  Hydrophobic surface: 354.39  Hydrophilic surface: 286.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01185905
COMGENEX-ZINC06690494