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CHEMBRIDGE-ZINC03000493

 MMsINC code: MMs00749389
Type: Neutral
Formula: C20H27NO3
SMILES:   O(Cc1ccccc1)c1ccc(OCCCCNCCOC)cc1
InChI:   InChI=1/C20H27NO3/c1-22-16-14-21-13-5-6-15-23-19-9-11-20(12-10-19)24-17-18-7-3-2-4-8-18/h2-4,7-12,21H,5-6,13-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.44 g/mol  logS: -3.56666  SlogP: 3.927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197623  Sterimol/B1: 2.15755  Sterimol/B2: 3.05468  Sterimol/B3: 4.11559
  Sterimol/B4: 7.89735  Sterimol/L: 23.8459 
 
 Surface and Volume Properties
  Accessible surface: 689.001  Positive charged surface: 509.503  Negative charged surface: 179.499  Volume: 349.5
  Hydrophobic surface: 652.939  Hydrophilic surface: 36.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00749390
CHEMBRIDGE-ZINC03000493