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NCID-ZINC01668866

 MMsINC code: MMs02304954
Type: Neutral
Formula: C20H27NO4
SMILES:   O(CCO)c1ccc(cc1)C(N(CCO)CCO)Cc1ccccc1
InChI:   InChI=1/C20H27NO4/c22-12-10-21(11-13-23)20(16-17-4-2-1-3-5-17)18-6-8-19(9-7-18)25-15-14-24/h1-9,20,22-24H,10-16H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=281.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.439 g/mol  logS: -2.52846  SlogP: 1.72357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132821  Sterimol/B1: 2.52238  Sterimol/B2: 4.04252  Sterimol/B3: 5.28498
  Sterimol/B4: 6.40212  Sterimol/L: 17.7405 
 
 Surface and Volume Properties
  Accessible surface: 601.726  Positive charged surface: 442.409  Negative charged surface: 159.317  Volume: 344.875
  Hydrophobic surface: 477.453  Hydrophilic surface: 124.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02304955
NCID-ZINC01668866