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COMGENEX-ZINC04422887

 MMsINC code: MMs01138766
Type: Neutral
Formula: C23H24FN3O3
SMILES:   Fc1ccc(-n2nc(cc2C(=O)N2CCCCC2)-c2ccc(OC)cc2OC)cc1
InChI:   InChI=1/C23H24FN3O3/c1-29-18-10-11-19(22(14-18)30-2)20-15-21(23(28)26-12-4-3-5-13-26)27(25-20)17-8-6-16(24)7-9-17/h6-11,14-15H,3-5,12-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.461 g/mol  logS: -5.27692  SlogP: 4.3217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454983  Sterimol/B1: 3.09037  Sterimol/B2: 3.5411  Sterimol/B3: 3.65391
  Sterimol/B4: 9.74006  Sterimol/L: 16.5051 
 
 Surface and Volume Properties
  Accessible surface: 678.682  Positive charged surface: 469.861  Negative charged surface: 208.821  Volume: 385
  Hydrophobic surface: 627.688  Hydrophilic surface: 50.994
 
 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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Ions/Tautomers related molecules: no related molecules available.