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ASINEX-ZINC04477948

 MMsINC code: MMs00340234
Type: Neutral
Formula: C26H28FNO
SMILES:   Fc1ccc(cc1)C1(O)CC(NC(C1CCC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H28FNO/c1-2-9-23-25(20-12-7-4-8-13-20)28-24(19-10-5-3-6-11-19)18-26(23,29)21-14-16-22(27)17-15-21/h3-8,10-17,23-25,28-29H,2,9,18H2,1H3/t23-,24+,25+,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.514 g/mol  logS: -6.53821  SlogP: 6.408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293418  Sterimol/B1: 2.03202  Sterimol/B2: 6.1882  Sterimol/B3: 7.02066
  Sterimol/B4: 7.90803  Sterimol/L: 14.2444 
 
 Surface and Volume Properties
  Accessible surface: 643.361  Positive charged surface: 370.547  Negative charged surface: 272.814  Volume: 394
  Hydrophobic surface: 585.476  Hydrophilic surface: 57.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00340235
ASINEX-ZINC04477948