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PUBCHEM-ZINC00247226

 MMsINC code: MMs02645269
Type: Neutral
Formula: C19H25NO
SMILES:   O=C1/C(/CCC1C1CCCC1)=C/c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H25NO/c1-20(2)17-10-7-14(8-11-17)13-16-9-12-18(19(16)21)15-5-3-4-6-15/h7-8,10-11,13,15,18H,3-6,9,12H2,1-2H3/b16-13+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.415 g/mol  logS: -4.40767  SlogP: 4.3053  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0310991  Sterimol/B1: 2.16861  Sterimol/B2: 2.65241  Sterimol/B3: 3.5202
  Sterimol/B4: 6.0739  Sterimol/L: 17.5926 
 
 Surface and Volume Properties
  Accessible surface: 560.211  Positive charged surface: 427.018  Negative charged surface: 133.193  Volume: 303.375
  Hydrophobic surface: 531.258  Hydrophilic surface: 28.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.