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CHEMSTAR-ZINC03154770

 MMsINC code: MMs01084587
Type: Neutral
Formula: C22H26F3N2O3P
SMILES:   P(OC(C)C)(OC(C)C)(=O)C(Nc1cc(ccc1)C(F)(F)F)c1c2c([nH]c1)cccc
2
InChI:   InChI=1/C22H26F3N2O3P/c1-14(2)29-31(28,30-15(3)4)21(19-13-26-20-11-6-5-10-18(19)20)27-17-9-7-8-16(12-17)22(23,24)25/h5-15,21,26-27H,1-4H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.429 g/mol  logS: -5.5061  SlogP: 6.6773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286613  Sterimol/B1: 2.53888  Sterimol/B2: 3.45735  Sterimol/B3: 5.96406
  Sterimol/B4: 8.88709  Sterimol/L: 14.3406 
 
 Surface and Volume Properties
  Accessible surface: 680.588  Positive charged surface: 358.787  Negative charged surface: 318.953  Volume: 409.5
  Hydrophobic surface: 449.637  Hydrophilic surface: 230.951
 
 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.