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PUBCHEM-ZINC03687377

 MMsINC code: MMs03042010
Type: Neutral
Formula: C22H26N2O3
SMILES:   O1CCOc2c1cc(cc2)-c1[nH]c2c(cc(OCC)cc2)c1CCCCN
InChI:   InChI=1/C22H26N2O3/c1-2-25-16-7-8-19-18(14-16)17(5-3-4-10-23)22(24-19)15-6-9-20-21(13-15)27-12-11-26-20/h6-9,13-14,24H,2-5,10-12,23H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -4.82708  SlogP: 4.28617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641961  Sterimol/B1: 3.20578  Sterimol/B2: 4.74197  Sterimol/B3: 5.27915
  Sterimol/B4: 7.34601  Sterimol/L: 19.3582 
 
 Surface and Volume Properties
  Accessible surface: 666.742  Positive charged surface: 499.858  Negative charged surface: 162.538  Volume: 367.75
  Hydrophobic surface: 528.86  Hydrophilic surface: 137.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03042011
PUBCHEM-ZINC03687377