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CHEMDIV-ZINC03908351

 MMsINC code: MMs00920159
Type: Neutral
Formula: C21H20N2O4
SMILES:   o1nc(cc1-c1cc(OC)ccc1OC)C(=O)N1CCc2c(C1)cccc2
InChI:   InChI=1/C21H20N2O4/c1-25-16-7-8-19(26-2)17(11-16)20-12-18(22-27-20)21(24)23-10-9-14-5-3-4-6-15(14)13-23/h3-8,11-12H,9-10,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.401 g/mol  logS: -4.672  SlogP: 3.82367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880062  Sterimol/B1: 2.45905  Sterimol/B2: 3.24251  Sterimol/B3: 5.5031
  Sterimol/B4: 8.0615  Sterimol/L: 17.5373 
 
 Surface and Volume Properties
  Accessible surface: 633.486  Positive charged surface: 438.312  Negative charged surface: 195.174  Volume: 342.5
  Hydrophobic surface: 564.305  Hydrophilic surface: 69.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.