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PUBCHEM-ZINC04513317

 MMsINC code: MMs03127008
Type: Neutral
Formula: C25H24FN3O2
SMILES:   Fc1cc(NC(=O)N(CC2ON=C(C2)c2ccc(cc2)C)Cc2ccccc2)ccc1
InChI:   InChI=1/C25H24FN3O2/c1-18-10-12-20(13-11-18)24-15-23(31-28-24)17-29(16-19-6-3-2-4-7-19)25(30)27-22-9-5-8-21(26)14-22/h2-14,23H,15-17H2,1H3,(H,27,30)/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=92.9022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.484 g/mol  logS: -6.21656  SlogP: 5.62782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041959  Sterimol/B1: 3.80471  Sterimol/B2: 4.13911  Sterimol/B3: 6.42209
  Sterimol/B4: 7.37243  Sterimol/L: 18.6756 
 
 Surface and Volume Properties
  Accessible surface: 715.189  Positive charged surface: 403.368  Negative charged surface: 311.82  Volume: 404.25
  Hydrophobic surface: 651.888  Hydrophilic surface: 63.301
 
 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.