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PUBCHEM-ZINC04610556

 MMsINC code: MMs03141274
Type: Neutral
Formula: C22H29NO4
SMILES:   O(C)c1cc(ccc1OC)CC1N(CCc2c1cc(OC)c(OC)c2)CC
InChI:   InChI=1/C22H29NO4/c1-6-23-10-9-16-13-21(26-4)22(27-5)14-17(16)18(23)11-15-7-8-19(24-2)20(12-15)25-3/h7-8,12-14,18H,6,9-11H2,1-5H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.477 g/mol  logS: -3.7983  SlogP: 3.97824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.343964  Sterimol/B1: 2.92943  Sterimol/B2: 4.34368  Sterimol/B3: 5.12966
  Sterimol/B4: 9.69905  Sterimol/L: 14.035 
 
 Surface and Volume Properties
  Accessible surface: 614.097  Positive charged surface: 508.046  Negative charged surface: 106.051  Volume: 372.375
  Hydrophobic surface: 561.873  Hydrophilic surface: 52.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs03141275
PUBCHEM-ZINC04610556