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ASINEX-ZINC01359246

 MMsINC code: MMs00245483
Type: Neutral
Formula: C21H20N2O4
SMILES:   O1c2cc(ccc2OC1)CN(CC1=Cc2cc(ccc2NC1=O)C)C(=O)C
InChI:   InChI=1/C21H20N2O4/c1-13-3-5-18-16(7-13)9-17(21(25)22-18)11-23(14(2)24)10-15-4-6-19-20(8-15)27-12-26-19/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)=78.9567 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: 0.0458777  Sterimol/B1: 3.11297  Sterimol/B2: 4.01002  Sterimol/B3: 4.62951
  Sterimol/B4: 5.1942  Sterimol/L: 18.5073 
 
 Surface and Volume Properties
  Accessible surface: 601.312  Positive charged surface: 378.973  Negative charged surface: 222.339  Volume: 343.25
  Hydrophobic surface: 453.619  Hydrophilic surface: 147.693
 
 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.