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CHEMDIV-ZINC06805934

MMsINC code: MMs01033203

Type: Neutral
Formula: C22H22N2O3
SMILES:   O(C)c1cc(ccc1)CNC(=O)C(n1cccc1C(=O)c1ccccc1)C
InChI:   InChI=1/C22H22N2O3/c1-16(22(26)23-15-17-8-6-11-19(14-17)27-2)24-13-7-12-20(24)21(25)18-9-4-3-5-10-18/h3-14,16H,15H2,1-2H3,(H,23,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=93.0123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.429 g/mol  logS: -4.2659  SlogP: 3.967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546294  Sterimol/B1: 2.30904  Sterimol/B2: 3.87123  Sterimol/B3: 5.63607
  Sterimol/B4: 6.44747  Sterimol/L: 20.1632 
 
 Surface and Volume Properties
  Accessible surface: 663.609  Positive charged surface: 406.016  Negative charged surface: 257.593  Volume: 359.875
  Hydrophobic surface: 553.948  Hydrophilic surface: 109.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.