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COMGENEX-ZINC06776562

MMsINC code: MMs01208809

Type: Tautomer
Formula: C22H23FN4O3
SMILES:   Fc1ccccc1N1C(=O)c2c(N(CC(=O)N3CCN(CC3)CC)C1=O)cccc2
InChI:   InChI=1/C22H23FN4O3/c1-2-24-11-13-25(14-12-24)20(28)15-26-18-9-5-3-7-16(18)21(29)27(22(26)30)19-10-6-4-8-17(19)23/h3-10H,2,11-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=120.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.449 g/mol  logS: -4.28528  SlogP: 2.5766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731604  Sterimol/B1: 2.75575  Sterimol/B2: 4.0612  Sterimol/B3: 4.82241
  Sterimol/B4: 8.04691  Sterimol/L: 18.3584 
 
 Surface and Volume Properties
  Accessible surface: 658.249  Positive charged surface: 417.754  Negative charged surface: 240.495  Volume: 377.375
  Hydrophobic surface: 558.8  Hydrophilic surface: 99.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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MMs01208808
COMGENEX-ZINC06776562