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CHEMBRIDGE-ZINC01072438

 MMsINC code: MMs00658630
Type: Neutral
Formula: C22H24N2O4
SMILES:   O=C1N(CC(C1)C(=O)Nc1ccc(cc1)C(OC(C)C)=O)c1cc(ccc1)C
InChI:   InChI=1/C22H24N2O4/c1-14(2)28-22(27)16-7-9-18(10-8-16)23-21(26)17-12-20(25)24(13-17)19-6-4-5-15(3)11-19/h4-11,14,17H,12-13H2,1-3H3,(H,23,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.77472  SlogP: 3.55182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280004  Sterimol/B1: 2.82415  Sterimol/B2: 4.61077  Sterimol/B3: 4.88878
  Sterimol/B4: 5.1004  Sterimol/L: 21.8463 
 
 Surface and Volume Properties
  Accessible surface: 688.039  Positive charged surface: 424.917  Negative charged surface: 263.122  Volume: 370.375
  Hydrophobic surface: 545.133  Hydrophilic surface: 142.906
 
 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.