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CHEMDIV-ZINC06794286

 MMsINC code: MMs01024729
Type: Neutral
Formula: C23H19ClFN3O
SMILES:   Clc1cc(F)ccc1C(Nc1cc(cc(c1)C)C)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C23H19ClFN3O/c1-14-10-15(2)12-18(11-14)26-21(19-9-8-17(25)13-20(19)24)23-28-27-22(29-23)16-6-4-3-5-7-16/h3-13,21,26H,1-2H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=102.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.876 g/mol  logS: -8.4931  SlogP: 6.44294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144106  Sterimol/B1: 2.24016  Sterimol/B2: 4.76149  Sterimol/B3: 6.8247
  Sterimol/B4: 7.38784  Sterimol/L: 17.4234 
 
 Surface and Volume Properties
  Accessible surface: 675.17  Positive charged surface: 336.804  Negative charged surface: 338.367  Volume: 379.375
  Hydrophobic surface: 612.763  Hydrophilic surface: 62.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.