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PUBCHEM-ZINC04755741

 MMsINC code: MMs03166504
Type: Neutral
Formula: C24H22FN3O
SMILES:   Fc1ccccc1C(CC(=O)NCc1ccccc1)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C24H22FN3O/c1-17-11-12-28-22(16-26-23(28)13-17)20(19-9-5-6-10-21(19)25)14-24(29)27-15-18-7-3-2-4-8-18/h2-13,16,20H,14-15H2,1H3,(H,27,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.458 g/mol  logS: -4.8939  SlogP: 5.0146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818849  Sterimol/B1: 2.85384  Sterimol/B2: 3.5838  Sterimol/B3: 4.51515
  Sterimol/B4: 8.8623  Sterimol/L: 19.4872 
 
 Surface and Volume Properties
  Accessible surface: 677.296  Positive charged surface: 397.201  Negative charged surface: 280.095  Volume: 378.5
  Hydrophobic surface: 618.926  Hydrophilic surface: 58.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.