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PUBCHEM-ZINC04907601

MMsINC code: MMs03182751

Type: Neutral
Formula: C15H23NO2
SMILES:   O1C(CN(CC1C)CCOc1ccc(cc1)C)C
InChI:   InChI=1/C15H23NO2/c1-12-4-6-15(7-5-12)17-9-8-16-10-13(2)18-14(3)11-16/h4-7,13-14H,8-11H2,1-3H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.6967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.354 g/mol  logS: -2.75297  SlogP: 2.48302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107823  Sterimol/B1: 3.54285  Sterimol/B2: 3.81916  Sterimol/B3: 4.17111
  Sterimol/B4: 4.94848  Sterimol/L: 15.7589 
 
 Surface and Volume Properties
  Accessible surface: 520.24  Positive charged surface: 378.442  Negative charged surface: 141.798  Volume: 264.625
  Hydrophobic surface: 463.026  Hydrophilic surface: 57.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03182752
PUBCHEM-ZINC04907601