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APOLLO-ZINC00165595

 MMsINC code: MMs00047805
Type: Neutral
Formula: C17H21NO2
SMILES:   O(C)c1ccc(cc1C)CNCc1ccc(OC)cc1
InChI:   InChI=1/C17H21NO2/c1-13-10-15(6-9-17(13)20-3)12-18-11-14-4-7-16(19-2)8-5-14/h4-10,18H,11-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -3.15451  SlogP: 3.83482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105474  Sterimol/B1: 2.16722  Sterimol/B2: 3.56269  Sterimol/B3: 4.8032
  Sterimol/B4: 6.67951  Sterimol/L: 17.3922 
 
 Surface and Volume Properties
  Accessible surface: 566.587  Positive charged surface: 418.369  Negative charged surface: 148.217  Volume: 286
  Hydrophobic surface: 526.996  Hydrophilic surface: 39.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00047806
APOLLO-ZINC00165595