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PUBCHEM-ZINC00408264

 MMsINC code: MMs02677769
Type: Neutral
Formula: C19H20N2O3
SMILES:   O(c1c(nn(C)c1C)-c1cc(CC)c(O)cc1O)c1ccccc1
InChI:   InChI=1/C19H20N2O3/c1-4-13-10-15(17(23)11-16(13)22)18-19(12(2)21(3)20-18)24-14-8-6-5-7-9-14/h5-11,22-23H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -4.158  SlogP: 4.52059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239434  Sterimol/B1: 2.26763  Sterimol/B2: 5.18749  Sterimol/B3: 6.28944
  Sterimol/B4: 7.32219  Sterimol/L: 13.0071 
 
 Surface and Volume Properties
  Accessible surface: 577.853  Positive charged surface: 381.712  Negative charged surface: 196.141  Volume: 320.5
  Hydrophobic surface: 460.208  Hydrophilic surface: 117.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.