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ENAMINE-ZINC03286552

 MMsINC code: MMs01350780
Type: Neutral
Formula: C32H28FN3O4
SMILES:   Fc1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCC(=O)c1cc(n(c1C)-
c1ccccc1)C)=O
InChI:   InChI=1/C32H28FN3O4/c1-20-16-27(21(2)36(20)25-8-4-3-5-9-25)30(37)19-40-32(39)29(35-31(38)22-12-14-24(33)15-13-22)17-23-18-34-28-11-7-6-10-26(23)28/h3-16,18,29,34H,17,19H2,1-2H3,(H,35,38)/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.591 g/mol  logS: -7.24055  SlogP: 5.48171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259999  Sterimol/B1: 3.42224  Sterimol/B2: 3.76681  Sterimol/B3: 3.88258
  Sterimol/B4: 10.3333  Sterimol/L: 23.0098 
 
 Surface and Volume Properties
  Accessible surface: 858.523  Positive charged surface: 484.564  Negative charged surface: 371.004  Volume: 511
  Hydrophobic surface: 735.651  Hydrophilic surface: 122.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.