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CHEMDIV-ZINC03909493

 MMsINC code: MMs00920534
Type: Neutral
Formula: C21H20N2O4
SMILES:   o1nc(c2CCc3cc(OC)ccc3-c12)C(=O)NCc1ccc(OC)cc1
InChI:   InChI=1/C21H20N2O4/c1-25-15-6-3-13(4-7-15)12-22-21(24)19-18-9-5-14-11-16(26-2)8-10-17(14)20(18)27-23-19/h3-4,6-8,10-11H,5,9,12H2,1-2H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.401 g/mol  logS: -5.12647  SlogP: 3.65374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240613  Sterimol/B1: 2.20317  Sterimol/B2: 3.1153  Sterimol/B3: 4.4006
  Sterimol/B4: 6.28022  Sterimol/L: 22.1381 
 
 Surface and Volume Properties
  Accessible surface: 650.637  Positive charged surface: 449.249  Negative charged surface: 201.389  Volume: 340.75
  Hydrophobic surface: 550.605  Hydrophilic surface: 100.032
 
 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.