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PUBCHEM-ZINC00974861

 MMsINC code: MMs02747312
Type: Neutral
Formula: C19H20N2O2
SMILES:   O(C)c1ccc(cc1)-c1n(nc(C)c1-c1ccccc1O)CC
InChI:   InChI=1/C19H20N2O2/c1-4-21-19(14-9-11-15(23-3)12-10-14)18(13(2)20-21)16-7-5-6-8-17(16)22/h5-12,22H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -4.86552  SlogP: 4.52602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197685  Sterimol/B1: 2.32923  Sterimol/B2: 2.67369  Sterimol/B3: 5.19513
  Sterimol/B4: 10.595  Sterimol/L: 14.1766 
 
 Surface and Volume Properties
  Accessible surface: 561.384  Positive charged surface: 384.698  Negative charged surface: 176.686  Volume: 313.875
  Hydrophobic surface: 477.647  Hydrophilic surface: 83.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.