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CHEMDIV-ZINC02940828

MMsINC code: MMs00895402

Type: Neutral
Formula: C22H26N2O3
SMILES:   O(C)c1ccc(cc1)CN1CC(CC1=O)C(=O)NCc1ccc(cc1)CC
InChI:   InChI=1/C22H26N2O3/c1-3-16-4-6-17(7-5-16)13-23-22(26)19-12-21(25)24(15-19)14-18-8-10-20(27-2)11-9-18/h4-11,19H,3,12-15H2,1-2H3,(H,23,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=50.9363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -4.19225  SlogP: 3.45527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504633  Sterimol/B1: 3.91099  Sterimol/B2: 4.05019  Sterimol/B3: 4.65553
  Sterimol/B4: 5.85168  Sterimol/L: 21.1574 
 
 Surface and Volume Properties
  Accessible surface: 687.964  Positive charged surface: 469.677  Negative charged surface: 218.287  Volume: 371.25
  Hydrophobic surface: 567.957  Hydrophilic surface: 120.007
 
 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.