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COMGENEX-ZINC04489754

 MMsINC code: MMs01141301
Type: Neutral
Formula: C23H23FN4O2
SMILES:   Fc1ccc(cc1)CN(C(=O)c1ncc(nc1)C)CCC(=O)NCc1ccccc1
InChI:   InChI=1/C23H23FN4O2/c1-17-13-26-21(15-25-17)23(30)28(16-19-7-9-20(24)10-8-19)12-11-22(29)27-14-18-5-3-2-4-6-18/h2-10,13,15H,11-12,14,16H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.461 g/mol  logS: -3.26032  SlogP: 3.80582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662761  Sterimol/B1: 2.29615  Sterimol/B2: 2.87724  Sterimol/B3: 4.68855
  Sterimol/B4: 10.2769  Sterimol/L: 19.0432 
 
 Surface and Volume Properties
  Accessible surface: 700.343  Positive charged surface: 437.799  Negative charged surface: 262.545  Volume: 388.625
  Hydrophobic surface: 610.066  Hydrophilic surface: 90.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.