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PUBCHEM-ZINC04392754

 MMsINC code: MMs03118579
Type: Neutral
Formula: C21H26N2O4
SMILES:   O1c2c(cc(OCCN(C)C)cc2)C(=O)c2cc(OCCN(C)C)ccc12
InChI:   InChI=1/C21H26N2O4/c1-22(2)9-11-25-15-5-7-19-17(13-15)21(24)18-14-16(6-8-20(18)27-19)26-12-10-23(3)4/h5-8,13-14H,9-12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -3.90318  SlogP: 2.9041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254139  Sterimol/B1: 2.46775  Sterimol/B2: 4.40673  Sterimol/B3: 5.00277
  Sterimol/B4: 5.03407  Sterimol/L: 21.5455 
 
 Surface and Volume Properties
  Accessible surface: 685.579  Positive charged surface: 545.819  Negative charged surface: 139.76  Volume: 366.25
  Hydrophobic surface: 634.558  Hydrophilic surface: 51.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03118580
PUBCHEM-ZINC04392754