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PUBCHEM-ZINC05760104

 MMsINC code: MMs03373634
Type: Neutral
Formula: C22H29NO2
SMILES:   Oc1cc(ccc1)C1(CCN(C1)CCc1ccc(O)cc1)CC(C)C
InChI:   InChI=1/C22H29NO2/c1-17(2)15-22(19-4-3-5-21(25)14-19)11-13-23(16-22)12-10-18-6-8-20(24)9-7-18/h3-9,14,17,24-25H,10-13,15-16H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.479 g/mol  logS: -4.39587  SlogP: 4.33007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814932  Sterimol/B1: 2.11521  Sterimol/B2: 3.40493  Sterimol/B3: 3.88463
  Sterimol/B4: 9.85307  Sterimol/L: 17.5974 
 
 Surface and Volume Properties
  Accessible surface: 621.097  Positive charged surface: 412.96  Negative charged surface: 208.137  Volume: 356.875
  Hydrophobic surface: 485.313  Hydrophilic surface: 135.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03373635
PUBCHEM-ZINC05760104