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ASINEX-ZINC04231161

 MMsINC code: MMs00320660
Type: Neutral
Formula: C21H20N2O4
SMILES:   O1c2c(OC1)cc1NC(=O)C(=Cc1c2)CN(Cc1ccc(cc1)C)C(=O)C
InChI:   InChI=1/C21H20N2O4/c1-13-3-5-15(6-4-13)10-23(14(2)24)11-17-7-16-8-19-20(27-12-26-19)9-18(16)22-21(17)25/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)=77.2142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.401 g/mol  logS: -4.49564  SlogP: 3.37432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395726  Sterimol/B1: 2.48764  Sterimol/B2: 3.52352  Sterimol/B3: 4.48493
  Sterimol/B4: 5.94839  Sterimol/L: 19.5744 
 
 Surface and Volume Properties
  Accessible surface: 601.172  Positive charged surface: 379.553  Negative charged surface: 221.619  Volume: 343
  Hydrophobic surface: 451.689  Hydrophilic surface: 149.483
 
 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.