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PUBCHEM-ZINC00397289

MMsINC code: MMs02674020

Type: Neutral
Formula: C18H22N2O
SMILES:   O=C(Nc1c(cccc1CC)CC)NCc1ccccc1
InChI:   InChI=1/C18H22N2O/c1-3-15-11-8-12-16(4-2)17(15)20-18(21)19-13-14-9-6-5-7-10-14/h5-12H,3-4,13H2,1-2H3,(H2,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.3078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.387 g/mol  logS: -4.54747  SlogP: 4.39944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597986  Sterimol/B1: 2.16165  Sterimol/B2: 2.42107  Sterimol/B3: 4.70428
  Sterimol/B4: 9.13223  Sterimol/L: 16.1902 
 
 Surface and Volume Properties
  Accessible surface: 564.507  Positive charged surface: 357.543  Negative charged surface: 206.964  Volume: 299.25
  Hydrophobic surface: 473.986  Hydrophilic surface: 90.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.