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COMGENEX-ZINC06690458

 MMsINC code: MMs01185852
Type: Neutral
Formula: C22H22FN3O3
SMILES:   Fc1cc(ccc1)C(=O)N1CCCC1c1nc2cc(ccc2n1C(C)C)C(O)=O
InChI:   InChI=1/C22H22FN3O3/c1-13(2)26-18-9-8-15(22(28)29)12-17(18)24-20(26)19-7-4-10-25(19)21(27)14-5-3-6-16(23)11-14/h3,5-6,8-9,11-13,19H,4,7,10H2,1-2H3,(H,28,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.434 g/mol  logS: -4.80963  SlogP: 4.6228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203116  Sterimol/B1: 2.42004  Sterimol/B2: 4.35687  Sterimol/B3: 5.13892
  Sterimol/B4: 9.32217  Sterimol/L: 15.4906 
 
 Surface and Volume Properties
  Accessible surface: 630.351  Positive charged surface: 369.872  Negative charged surface: 260.479  Volume: 366.625
  Hydrophobic surface: 462.522  Hydrophilic surface: 167.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01185853
COMGENEX-ZINC06690458