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COMGENEX-ZINC04754295

 MMsINC code: MMs01158041
Type: Tautomer
Formula: C24H26FN3O3
SMILES:   Fc1ccccc1C(CC(=O)N1CCC(CC1)C(OCC)=O)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C24H26FN3O3/c1-2-31-24(30)17-10-13-27(14-11-17)23(29)15-19(18-7-3-4-8-20(18)25)21-16-26-22-9-5-6-12-28(21)22/h3-9,12,16-17,19H,2,10-11,13-15H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.488 g/mol  logS: -3.73385  SlogP: 3.8434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102247  Sterimol/B1: 3.14844  Sterimol/B2: 3.77982  Sterimol/B3: 5.98071
  Sterimol/B4: 7.82739  Sterimol/L: 20.044 
 
 Surface and Volume Properties
  Accessible surface: 704.277  Positive charged surface: 463.984  Negative charged surface: 240.293  Volume: 405
  Hydrophobic surface: 610.944  Hydrophilic surface: 93.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01158040
COMGENEX-ZINC04754295