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ENAMINE-ZINC03237769

 MMsINC code: MMs01322996
Type: Neutral
Formula: C26H22FN3O4
SMILES:   Fc1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCC(=O)Nc1ccccc1)=O
InChI:   InChI=1/C26H22FN3O4/c27-19-12-10-17(11-13-19)25(32)30-23(14-18-15-28-22-9-5-4-8-21(18)22)26(33)34-16-24(31)29-20-6-2-1-3-7-20/h1-13,15,23,28H,14,16H2,(H,29,31)(H,30,32)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.477 g/mol  logS: -6.34986  SlogP: 3.82997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352218  Sterimol/B1: 2.89092  Sterimol/B2: 4.13203  Sterimol/B3: 6.82979
  Sterimol/B4: 7.01138  Sterimol/L: 20.4534 
 
 Surface and Volume Properties
  Accessible surface: 745.839  Positive charged surface: 420.673  Negative charged surface: 322.069  Volume: 422.875
  Hydrophobic surface: 614.31  Hydrophilic surface: 131.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.