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ASINEX-ZINC04587342

 MMsINC code: MMs00353808
Type: Neutral
Formula: C22H27ClN2O2
SMILES:   Clc1c(cc(OCC(=O)N\N=C(/C)\c2ccc(cc2)C(C)(C)C)cc1C)C
InChI:   InChI=1/C22H27ClN2O2/c1-14-11-19(12-15(2)21(14)23)27-13-20(26)25-24-16(3)17-7-9-18(10-8-17)22(4,5)6/h7-12H,13H2,1-6H3,(H,25,26)/b24-16+

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Potential Energy
Epot(MMFF94)=138.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.923 g/mol  logS: -6.99594  SlogP: 5.17354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132085  Sterimol/B1: 2.33652  Sterimol/B2: 3.62302  Sterimol/B3: 3.62558
  Sterimol/B4: 7.26606  Sterimol/L: 22.3309 
 
 Surface and Volume Properties
  Accessible surface: 706.723  Positive charged surface: 416.926  Negative charged surface: 289.797  Volume: 387.5
  Hydrophobic surface: 582.036  Hydrophilic surface: 124.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.