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CHEMBRIDGE-ZINC03877429

 MMsINC code: MMs00755590
Type: Neutral
Formula: C24H30F3N2O3P
SMILES:   P(OCCCC)(OCCCC)(=O)C(Nc1cc(ccc1)C(F)(F)F)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H30F3N2O3P/c1-3-5-14-31-33(30,32-15-6-4-2)23(21-17-28-22-13-8-7-12-20(21)22)29-19-11-9-10-18(16-19)24(25,26)27/h7-13,16-17,23,28-29H,3-6,14-15H2,1-2H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.483 g/mol  logS: -6.28566  SlogP: 7.4607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133233  Sterimol/B1: 2.52978  Sterimol/B2: 4.15446  Sterimol/B3: 4.7262
  Sterimol/B4: 12.6866  Sterimol/L: 16.823 
 
 Surface and Volume Properties
  Accessible surface: 791.143  Positive charged surface: 467.317  Negative charged surface: 321.043  Volume: 442
  Hydrophobic surface: 571.371  Hydrophilic surface: 219.772
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.