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CHEMBRIDGE-ZINC00309773

 MMsINC code: MMs00605974
Type: Neutral
Formula: C19H20N2O3
SMILES:   O(C)c1ccc(-c2n[nH]c(C)c2-c2ccc(OC)cc2)c(O)c1C
InChI:   InChI=1/C19H20N2O3/c1-11-16(24-4)10-9-15(19(11)22)18-17(12(2)20-21-18)13-5-7-14(23-3)8-6-13/h5-10,22H,1-4H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -4.85515  SlogP: 4.08334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163443  Sterimol/B1: 2.4364  Sterimol/B2: 5.17773  Sterimol/B3: 5.20548
  Sterimol/B4: 7.74447  Sterimol/L: 12.549 
 
 Surface and Volume Properties
  Accessible surface: 578.349  Positive charged surface: 425.588  Negative charged surface: 152.762  Volume: 317.75
  Hydrophobic surface: 468.761  Hydrophilic surface: 109.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.