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PUBCHEM-ZINC06160326

 MMsINC code: MMs03571560
Type: Neutral
Formula: C23H24ClN3O2
SMILES:   Clc1cc(cc(OCC)c1OC(CC)C)\C=C(/C#N)\c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C23H24ClN3O2/c1-5-15(4)29-22-18(24)11-16(12-21(22)28-6-2)10-17(13-25)23-26-19-8-7-14(3)9-20(19)27-23/h7-12,15H,5-6H2,1-4H3,(H,26,27)/b17-10+/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=105.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.917 g/mol  logS: -6.76301  SlogP: 6.1649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278191  Sterimol/B1: 2.18695  Sterimol/B2: 3.15463  Sterimol/B3: 4.27649
  Sterimol/B4: 9.91588  Sterimol/L: 19.9275 
 
 Surface and Volume Properties
  Accessible surface: 698.769  Positive charged surface: 424.792  Negative charged surface: 273.977  Volume: 396.5
  Hydrophobic surface: 548.035  Hydrophilic surface: 150.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.