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ASINEX-ZINC00172156

 MMsINC code: MMs00084028
Type: Neutral
Formula: C18H23NO3
SMILES:   O(C)c1c(OC)cc(cc1OC)CNCc1ccc(cc1)C
InChI:   InChI=1/C18H23NO3/c1-13-5-7-14(8-6-13)11-19-12-15-9-16(20-2)18(22-4)17(10-15)21-3/h5-10,19H,11-12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -3.51834  SlogP: 3.84342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813203  Sterimol/B1: 2.11728  Sterimol/B2: 5.49729  Sterimol/B3: 5.91469
  Sterimol/B4: 5.94492  Sterimol/L: 17.586 
 
 Surface and Volume Properties
  Accessible surface: 613.892  Positive charged surface: 475.653  Negative charged surface: 138.239  Volume: 310.75
  Hydrophobic surface: 568.933  Hydrophilic surface: 44.959
 
 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


MMs00084029
ASINEX-ZINC00172156