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ENAMINE-ZINC03520349

MMsINC code: MMs01488447

Type: Neutral
Formula: C20H20ClN3O4
SMILES:   Clc1ccccc1Cn1nc(C)c(C(OCC(=O)NCc2occc2)=O)c1C
InChI:   InChI=1/C20H20ClN3O4/c1-13-19(14(2)24(23-13)11-15-6-3-4-8-17(15)21)20(26)28-12-18(25)22-10-16-7-5-9-27-16/h3-9H,10-12H2,1-2H3,(H,22,25)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.8106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.85 g/mol  logS: -4.91767  SlogP: 3.80064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788223  Sterimol/B1: 2.23534  Sterimol/B2: 2.8466  Sterimol/B3: 6.25373
  Sterimol/B4: 8.88692  Sterimol/L: 19.1902 
 
 Surface and Volume Properties
  Accessible surface: 695.508  Positive charged surface: 376.95  Negative charged surface: 318.559  Volume: 369.875
  Hydrophobic surface: 572.556  Hydrophilic surface: 122.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.