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ENAMINE-ZINC03356724

 MMsINC code: MMs01393173
Type: Tautomer
Formula: C25H26FN3O3
SMILES:   Fc1ccccc1CN(CC(=O)Nc1ccccc1C(=O)Nc1ccc(OCC)cc1)C
InChI:   InChI=1/C25H26FN3O3/c1-3-32-20-14-12-19(13-15-20)27-25(31)21-9-5-7-11-23(21)28-24(30)17-29(2)16-18-8-4-6-10-22(18)26/h4-15H,3,16-17H2,1-2H3,(H,27,31)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.499 g/mol  logS: -5.89532  SlogP: 4.8136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272258  Sterimol/B1: 2.44479  Sterimol/B2: 3.17625  Sterimol/B3: 3.56792
  Sterimol/B4: 11.8968  Sterimol/L: 21.3673 
 
 Surface and Volume Properties
  Accessible surface: 756.112  Positive charged surface: 484.84  Negative charged surface: 271.272  Volume: 417.375
  Hydrophobic surface: 667.46  Hydrophilic surface: 88.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01393172
ENAMINE-ZINC03356724