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NCID-ZINC05486798

 MMsINC code: MMs02465513
Type: Neutral
Formula: C18H20N2O4
SMILES:   O1c2c(C(=O)c3cc(O)ccc13)c(NCCN(C)C)ccc2CO
InChI:   InChI=1/C18H20N2O4/c1-20(2)8-7-19-14-5-3-11(10-21)18-16(14)17(23)13-9-12(22)4-6-15(13)24-18/h3-6,9,19,21-22H,7-8,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.368 g/mol  logS: -3.11006  SlogP: 2.4611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254234  Sterimol/B1: 2.31103  Sterimol/B2: 3.97898  Sterimol/B3: 6.47597
  Sterimol/B4: 6.63471  Sterimol/L: 16.4717 
 
 Surface and Volume Properties
  Accessible surface: 585.616  Positive charged surface: 439.169  Negative charged surface: 146.447  Volume: 311.875
  Hydrophobic surface: 439.631  Hydrophilic surface: 145.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02465514
NCID-ZINC05486798