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PUBCHEM-ZINC00293625

MMsINC code: MMs02651132

Type: Neutral
Formula: C23H26N2O
SMILES:   O(CC)c1ccccc1N1CCN(CC1)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C23H26N2O/c1-2-26-23-13-6-5-12-22(23)25-16-14-24(15-17-25)18-20-10-7-9-19-8-3-4-11-21(19)20/h3-13H,2,14-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=166.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.474 g/mol  logS: -5.38239  SlogP: 4.8271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927193  Sterimol/B1: 2.08153  Sterimol/B2: 3.95814  Sterimol/B3: 4.17998
  Sterimol/B4: 8.36509  Sterimol/L: 16.6089 
 
 Surface and Volume Properties
  Accessible surface: 634.802  Positive charged surface: 435.605  Negative charged surface: 190.912  Volume: 363.375
  Hydrophobic surface: 593.495  Hydrophilic surface: 41.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02651133
PUBCHEM-ZINC00293625