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COMGENEX-ZINC06690002

 MMsINC code: MMs01185220
Type: Neutral
Formula: C22H22FN3O4
SMILES:   Fc1ccccc1CC(=O)NCc1nc2cc(ccc2n1CC1OCCC1)C(O)=O
InChI:   InChI=1/C22H22FN3O4/c23-17-6-2-1-4-14(17)11-21(27)24-12-20-25-18-10-15(22(28)29)7-8-19(18)26(20)13-16-5-3-9-30-16/h1-2,4,6-8,10,16H,3,5,9,11-13H2,(H,24,27)(H,28,29)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.433 g/mol  logS: -4.46531  SlogP: 3.44427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557998  Sterimol/B1: 3.65582  Sterimol/B2: 3.73801  Sterimol/B3: 5.81066
  Sterimol/B4: 6.2176  Sterimol/L: 19.884 
 
 Surface and Volume Properties
  Accessible surface: 683.723  Positive charged surface: 429.769  Negative charged surface: 253.954  Volume: 376.75
  Hydrophobic surface: 519.09  Hydrophilic surface: 164.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01185221
COMGENEX-ZINC06690002