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CHEMDIV-ZINC06794502

 MMsINC code: MMs01024791
Type: Neutral
Formula: C23H19ClFN3O
SMILES:   Clc1ccc(cc1)C(Nc1cc(C)c(cc1)C)c1oc(nn1)-c1cc(F)ccc1
InChI:   InChI=1/C23H19ClFN3O/c1-14-6-11-20(12-15(14)2)26-21(16-7-9-18(24)10-8-16)23-28-27-22(29-23)17-4-3-5-19(25)13-17/h3-13,21,26H,1-2H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=112.099 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: 0.110523  Sterimol/B1: 2.99906  Sterimol/B2: 3.32462  Sterimol/B3: 5.24038
  Sterimol/B4: 9.85708  Sterimol/L: 18.2529 
 
 Surface and Volume Properties
  Accessible surface: 687.677  Positive charged surface: 331.483  Negative charged surface: 356.194  Volume: 375.875
  Hydrophobic surface: 623.975  Hydrophilic surface: 63.702
 
 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.