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ENAMINE-ZINC05220164

 MMsINC code: MMs01601008
Type: Neutral
Formula: C20H21N3O6
SMILES:   o1nc(C)c(C(OCC=2NC(=O)NC(C=2C(OCC)=O)c2ccccc2)=O)c1C
InChI:   InChI=1/C20H21N3O6/c1-4-27-19(25)16-14(10-28-18(24)15-11(2)23-29-12(15)3)21-20(26)22-17(16)13-8-6-5-7-9-13/h5-9,17H,4,10H2,1-3H3,(H2,21,22,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.403 g/mol  logS: -4.28661  SlogP: 2.41504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204301  Sterimol/B1: 2.45286  Sterimol/B2: 3.93916  Sterimol/B3: 5.84346
  Sterimol/B4: 10.1591  Sterimol/L: 14.9838 
 
 Surface and Volume Properties
  Accessible surface: 634.899  Positive charged surface: 350.729  Negative charged surface: 284.17  Volume: 361.25
  Hydrophobic surface: 439.746  Hydrophilic surface: 195.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.