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PUBCHEM-ZINC00292145

 MMsINC code: MMs02650939
Type: Neutral
Formula: C20H26N2O3
SMILES:   O(CC)c1ccccc1N1CCN(CC1)Cc1cc(OC)c(O)cc1
InChI:   InChI=1/C20H26N2O3/c1-3-25-19-7-5-4-6-17(19)22-12-10-21(11-13-22)15-16-8-9-18(23)20(14-16)24-2/h4-9,14,23H,3,10-13,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.439 g/mol  logS: -3.19294  SlogP: 3.3881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11724  Sterimol/B1: 2.07215  Sterimol/B2: 3.54543  Sterimol/B3: 4.61062
  Sterimol/B4: 8.25857  Sterimol/L: 16.2638 
 
 Surface and Volume Properties
  Accessible surface: 637.126  Positive charged surface: 483.16  Negative charged surface: 153.966  Volume: 348.25
  Hydrophobic surface: 536.522  Hydrophilic surface: 100.604
 
 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


MMs02650940
PUBCHEM-ZINC00292145