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CHEMBLOCK-ZINC03117429

 MMsINC code: MMs00536860
Type: Neutral
Formula: C22H28N2O3
SMILES:   O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C22H28N2O3/c1-5-16(3)20(21(25)23-19-12-11-15(2)13-17(19)4)24-22(26)27-14-18-9-7-6-8-10-18/h6-13,16,20H,5,14H2,1-4H3,(H,23,25)(H,24,26)/t16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.477 g/mol  logS: -5.48462  SlogP: 4.84944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882591  Sterimol/B1: 2.15614  Sterimol/B2: 2.56893  Sterimol/B3: 6.4709
  Sterimol/B4: 8.54422  Sterimol/L: 19.6445 
 
 Surface and Volume Properties
  Accessible surface: 685.899  Positive charged surface: 423.83  Negative charged surface: 262.069  Volume: 378.5
  Hydrophobic surface: 578.116  Hydrophilic surface: 107.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.