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PUBCHEM-ZINC03702851

 MMsINC code: MMs03049700
Type: Neutral
Formula: C20H26N2O3
SMILES:   O(C)c1cc(ccc1O)C1NCCc2c1ccc(OCCN(C)C)c2
InChI:   InChI=1/C20H26N2O3/c1-22(2)10-11-25-16-5-6-17-14(12-16)8-9-21-20(17)15-4-7-18(23)19(13-15)24-3/h4-7,12-13,20-21,23H,8-11H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.439 g/mol  logS: -2.71385  SlogP: 2.67177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1145  Sterimol/B1: 3.47109  Sterimol/B2: 3.55378  Sterimol/B3: 5.22438
  Sterimol/B4: 7.8284  Sterimol/L: 16.0988 
 
 Surface and Volume Properties
  Accessible surface: 630.382  Positive charged surface: 504.313  Negative charged surface: 126.069  Volume: 344.875
  Hydrophobic surface: 550.953  Hydrophilic surface: 79.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03049701
PUBCHEM-ZINC03702851