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CHEMDIV-ZINC04992541

 MMsINC code: MMs00977594
Type: Neutral
Formula: C20H17N3O4
SMILES:   O1c2c(-c3n(ncc3C1=O)CC(=O)NCc1ccccc1OC)cccc2
InChI:   InChI=1/C20H17N3O4/c1-26-16-8-4-2-6-13(16)10-21-18(24)12-23-19-14-7-3-5-9-17(14)27-20(25)15(19)11-22-23/h2-9,11H,10,12H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.373 g/mol  logS: -4.98126  SlogP: 2.9405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322409  Sterimol/B1: 2.92931  Sterimol/B2: 3.28533  Sterimol/B3: 3.39682
  Sterimol/B4: 7.92582  Sterimol/L: 16.2195 
 
 Surface and Volume Properties
  Accessible surface: 617.709  Positive charged surface: 392.381  Negative charged surface: 225.328  Volume: 334
  Hydrophobic surface: 489.073  Hydrophilic surface: 128.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.