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IBS-ZINC02232616

 MMsINC code: MMs01810835
Type: Neutral
Formula: C22H22ClFN2O2
SMILES:   Clc1ccc(\N=C\2/c3cc(OCC)cc4c3N(C/2=O)C(CC4C)(C)C)cc1F
InChI:   InChI=1/C22H22ClFN2O2/c1-5-28-14-9-15-12(2)11-22(3,4)26-20(15)16(10-14)19(21(26)27)25-13-6-7-17(23)18(24)8-13/h6-10,12H,5,11H2,1-4H3/b25-19-/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=119.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.881 g/mol  logS: -6.8155  SlogP: 5.631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711282  Sterimol/B1: 2.55199  Sterimol/B2: 3.10886  Sterimol/B3: 3.79592
  Sterimol/B4: 10.0668  Sterimol/L: 16.6253 
 
 Surface and Volume Properties
  Accessible surface: 638.162  Positive charged surface: 369.309  Negative charged surface: 268.853  Volume: 369.125
  Hydrophobic surface: 528.791  Hydrophilic surface: 109.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.