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ASINEX-ZINC04700155

 MMsINC code: MMs00361665
Type: Neutral
Formula: C17H21NO2
SMILES:   O(c1cc(ccc1)CNC(COC)C)c1ccccc1
InChI:   InChI=1/C17H21NO2/c1-14(13-19-2)18-12-15-7-6-10-17(11-15)20-16-8-4-3-5-9-16/h3-11,14,18H,12-13H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -3.37794  SlogP: 3.8698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768383  Sterimol/B1: 1.969  Sterimol/B2: 2.97034  Sterimol/B3: 5.7947
  Sterimol/B4: 6.31117  Sterimol/L: 17.1386 
 
 Surface and Volume Properties
  Accessible surface: 565.131  Positive charged surface: 397.565  Negative charged surface: 167.566  Volume: 289.375
  Hydrophobic surface: 527.555  Hydrophilic surface: 37.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00361666
ASINEX-ZINC04700155