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ENAMINE-ZINC03519745

 MMsINC code: MMs01488137
Type: Neutral
Formula: C22H21N3O6
SMILES:   O=C1N(C)C(=O)N(Cc2ccccc2)C(N)=C1C(=O)COC(=O)c1ccc(cc1)CO
InChI:   InChI=1/C22H21N3O6/c1-24-20(28)18(19(23)25(22(24)30)11-14-5-3-2-4-6-14)17(27)13-31-21(29)16-9-7-15(12-26)8-10-16/h2-10,26H,11-13,23H2,1H3

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Potential Energy
Epot(MMFF94)=67.2723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.425 g/mol  logS: -4.30312  SlogP: 1.7021  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0358597  Sterimol/B1: 2.06381  Sterimol/B2: 3.48918  Sterimol/B3: 4.24668
  Sterimol/B4: 9.50349  Sterimol/L: 20.2701 
 
 Surface and Volume Properties
  Accessible surface: 690.144  Positive charged surface: 444.39  Negative charged surface: 245.754  Volume: 382.25
  Hydrophobic surface: 469.987  Hydrophilic surface: 220.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.