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IBS-ZINC05450818

 MMsINC code: MMs01947569
Type: Neutral
Formula: C23H18ClFN2O2
SMILES:   Clc1ccc(cc1)-c1c(n[nH]c1C)-c1ccc(OCc2ccc(F)cc2)cc1O
InChI:   InChI=1/C23H18ClFN2O2/c1-14-22(16-4-6-17(24)7-5-16)23(27-26-14)20-11-10-19(12-21(20)28)29-13-15-2-8-18(25)9-3-15/h2-12,28H,13H2,1H3,(H,26,27)

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Potential Energy
Epot(MMFF94)=104.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.86 g/mol  logS: -7.44147  SlogP: 6.39562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623252  Sterimol/B1: 3.15778  Sterimol/B2: 4.05114  Sterimol/B3: 4.47871
  Sterimol/B4: 7.81578  Sterimol/L: 18.8915 
 
 Surface and Volume Properties
  Accessible surface: 671.222  Positive charged surface: 348.88  Negative charged surface: 322.342  Volume: 373.625
  Hydrophobic surface: 558.358  Hydrophilic surface: 112.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.