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ANALYTICONDISCOVERY-ZINC05397158

 MMsINC code: MMs00035971
Type: Neutral
Formula: C20H23NO3
SMILES:   O1C2C(OCC2OCc2ccccc2)C(NCc2ccccc2)C1
InChI:   InChI=1/C20H23NO3/c1-3-7-15(8-4-1)11-21-17-13-23-20-18(14-24-19(17)20)22-12-16-9-5-2-6-10-16/h1-10,17-21H,11-14H2/t17-,18+,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.408 g/mol  logS: -3.61888  SlogP: 3.0606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434857  Sterimol/B1: 2.93275  Sterimol/B2: 3.5728  Sterimol/B3: 4.22162
  Sterimol/B4: 5.24524  Sterimol/L: 19.9415 
 
 Surface and Volume Properties
  Accessible surface: 621.24  Positive charged surface: 416.284  Negative charged surface: 204.956  Volume: 329.625
  Hydrophobic surface: 569.596  Hydrophilic surface: 51.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00035972
ANALYTICONDISCOVERY-ZINC05397158