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IBS-ZINC05452111

 MMsINC code: MMs01948860
Type: Neutral
Formula: C26H25FN2O2
SMILES:   Fc1ccccc1N1CC(=O)N(C(c2ccc(cc2)C(C)C)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C26H25FN2O2/c1-17(2)19-10-12-20(13-11-19)25-26(31)28(23-7-5-4-6-22(23)27)16-24(30)29(25)21-14-8-18(3)9-15-21/h4-15,17,25H,16H2,1-3H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.496 g/mol  logS: -7.56142  SlogP: 5.47412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105315  Sterimol/B1: 2.28542  Sterimol/B2: 3.96288  Sterimol/B3: 4.32415
  Sterimol/B4: 12.0545  Sterimol/L: 16.5838 
 
 Surface and Volume Properties
  Accessible surface: 694.335  Positive charged surface: 405.117  Negative charged surface: 289.218  Volume: 409
  Hydrophobic surface: 593.221  Hydrophilic surface: 101.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.