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ENAMINE-ZINC06540212

 MMsINC code: MMs01668963
Type: Neutral
Formula: C20H21N3O4
SMILES:   O(C)c1cn(nc1C(=O)Nc1cc(OC)c(OC)cc1C)-c1ccccc1
InChI:   InChI=1/C20H21N3O4/c1-13-10-16(25-2)17(26-3)11-15(13)21-20(24)19-18(27-4)12-23(22-19)14-8-6-5-7-9-14/h5-12H,1-4H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -3.97331  SlogP: 3.45882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242518  Sterimol/B1: 2.38908  Sterimol/B2: 2.72866  Sterimol/B3: 4.16559
  Sterimol/B4: 9.37894  Sterimol/L: 18.8768 
 
 Surface and Volume Properties
  Accessible surface: 655.086  Positive charged surface: 461.635  Negative charged surface: 193.451  Volume: 351.75
  Hydrophobic surface: 575.02  Hydrophilic surface: 80.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.