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CHEMDIV-ZINC06794651

 MMsINC code: MMs01024846
Type: Neutral
Formula: C23H19ClFN3O
SMILES:   Clc1ccc(cc1)C(Nc1cc(ccc1)CC)c1oc(nn1)-c1cc(F)ccc1
InChI:   InChI=1/C23H19ClFN3O/c1-2-15-5-3-8-20(13-15)26-21(16-9-11-18(24)12-10-16)23-28-27-22(29-23)17-6-4-7-19(25)14-17/h3-14,21,26H,2H2,1H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=101.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.876 g/mol  logS: -8.5344  SlogP: 6.38847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106695  Sterimol/B1: 2.89575  Sterimol/B2: 3.13711  Sterimol/B3: 5.77364
  Sterimol/B4: 9.79262  Sterimol/L: 18.704 
 
 Surface and Volume Properties
  Accessible surface: 694.764  Positive charged surface: 342.793  Negative charged surface: 351.971  Volume: 376.5
  Hydrophobic surface: 609.393  Hydrophilic surface: 85.371
 
 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.