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CHEMDIV-ZINC06794553

 MMsINC code: MMs01024806
Type: Neutral
Formula: C23H19ClFN3O
SMILES:   Clc1ccc(cc1)C(Nc1cc(cc(c1)C)C)c1oc(nn1)-c1cc(F)ccc1
InChI:   InChI=1/C23H19ClFN3O/c1-14-10-15(2)12-20(11-14)26-21(16-6-8-18(24)9-7-16)23-28-27-22(29-23)17-4-3-5-19(25)13-17/h3-13,21,26H,1-2H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=104.352 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: 0.151139  Sterimol/B1: 2.22307  Sterimol/B2: 4.63937  Sterimol/B3: 6.96757
  Sterimol/B4: 8.42221  Sterimol/L: 17.4051 
 
 Surface and Volume Properties
  Accessible surface: 695.001  Positive charged surface: 339.88  Negative charged surface: 355.121  Volume: 377.875
  Hydrophobic surface: 630.944  Hydrophilic surface: 64.057
 
 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.