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PUBCHEM-ZINC04157513

 MMsINC code: MMs03094657
Type: Neutral
Formula: C24H23ClF3N3O3
SMILES:   ClC=1C=Cc2n(C=1)c(cn2)C(CC(=O)N1CCC2(OCCO2)CC1)c1cc(ccc1)C(F
)(F)F
InChI:   InChI=1/C24H23ClF3N3O3/c25-18-4-5-21-29-14-20(31(21)15-18)19(16-2-1-3-17(12-16)24(26,27)28)13-22(32)30-8-6-23(7-9-30)33-10-11-34-23/h1-5,12,14-15,19H,6-11,13H2/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=89.9762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.913 g/mol  logS: -5.32447  SlogP: 5.2738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10578  Sterimol/B1: 2.54582  Sterimol/B2: 4.87553  Sterimol/B3: 7.1797
  Sterimol/B4: 7.58982  Sterimol/L: 18.1659 
 
 Surface and Volume Properties
  Accessible surface: 719.074  Positive charged surface: 399.352  Negative charged surface: 319.721  Volume: 421.625
  Hydrophobic surface: 565.842  Hydrophilic surface: 153.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.