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PUBCHEM-ZINC00294392

MMsINC code: MMs02651306

Type: Neutral
Formula: C20H26N2O3
SMILES:   O(CC)c1ccccc1N1CCN(CC1)Cc1cc(O)c(OC)cc1
InChI:   InChI=1/C20H26N2O3/c1-3-25-19-7-5-4-6-17(19)22-12-10-21(11-13-22)15-16-8-9-20(24-2)18(23)14-16/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)=167.81 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: 0.0911601  Sterimol/B1: 1.969  Sterimol/B2: 3.60908  Sterimol/B3: 5.09011
  Sterimol/B4: 8.70248  Sterimol/L: 17.6662 
 
 Surface and Volume Properties
  Accessible surface: 642.792  Positive charged surface: 489.803  Negative charged surface: 152.989  Volume: 346.75
  Hydrophobic surface: 540.722  Hydrophilic surface: 102.07
 
 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


MMs02651307
PUBCHEM-ZINC00294392