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PUBCHEM-ZINC03652664

 MMsINC code: MMs03034566
Type: Neutral
Formula: C25H24FN3O2
SMILES:   Fc1ccccc1CN1C(=O)/C(/NC1=O)=C\c1cc(n(c1C)-c1cc(cc(c1)C)C)C
InChI:   InChI=1/C25H24FN3O2/c1-15-9-16(2)11-21(10-15)29-17(3)12-20(18(29)4)13-23-24(30)28(25(31)27-23)14-19-7-5-6-8-22(19)26/h5-13H,14H2,1-4H3,(H,27,31)/b23-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.484 g/mol  logS: -6.17235  SlogP: 5.20938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101602  Sterimol/B1: 2.2123  Sterimol/B2: 3.70003  Sterimol/B3: 5.52237
  Sterimol/B4: 7.64978  Sterimol/L: 18.8937 
 
 Surface and Volume Properties
  Accessible surface: 699.429  Positive charged surface: 431.047  Negative charged surface: 268.382  Volume: 406.125
  Hydrophobic surface: 604.684  Hydrophilic surface: 94.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.