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CHEMBRIDGE-ZINC01072143

 MMsINC code: MMs00658499
Type: Neutral
Formula: C22H24N2O4
SMILES:   O=C1N(CC(C1)C(=O)Nc1ccc(cc1)C(OC(C)C)=O)Cc1ccccc1
InChI:   InChI=1/C22H24N2O4/c1-15(2)28-22(27)17-8-10-19(11-9-17)23-21(26)18-12-20(25)24(14-18)13-16-6-4-3-5-7-16/h3-11,15,18H,12-14H2,1-2H3,(H,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.24484  SlogP: 3.5054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290453  Sterimol/B1: 2.54077  Sterimol/B2: 3.63909  Sterimol/B3: 4.84133
  Sterimol/B4: 5.5431  Sterimol/L: 21.6936 
 
 Surface and Volume Properties
  Accessible surface: 691.453  Positive charged surface: 433.765  Negative charged surface: 257.687  Volume: 371.5
  Hydrophobic surface: 538.503  Hydrophilic surface: 152.95
 
 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.