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PUBCHEM-ZINC05461617

MMsINC code: MMs03276648

Type: Neutral
Formula: C15H23NO
SMILES:   O=C(Nc1ccccc1CC)CCCCCC
InChI:   InChI=1/C15H23NO/c1-3-5-6-7-12-15(17)16-14-11-9-8-10-13(14)4-2/h8-11H,3-7,12H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=39.3028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.355 g/mol  logS: -4.53267  SlogP: 4.15787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249891  Sterimol/B1: 2.72416  Sterimol/B2: 2.85671  Sterimol/B3: 4.80102
  Sterimol/B4: 5.25245  Sterimol/L: 17.004 
 
 Surface and Volume Properties
  Accessible surface: 529.69  Positive charged surface: 371.009  Negative charged surface: 158.681  Volume: 263
  Hydrophobic surface: 457.405  Hydrophilic surface: 72.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.