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PUBCHEM-ZINC04845100

 MMsINC code: MMs03178425
Type: Neutral
Formula: C16H25NO2
SMILES:   O1C(CN(CC1C)CCOc1ccc(cc1C)C)C
InChI:   InChI=1/C16H25NO2/c1-12-5-6-16(13(2)9-12)18-8-7-17-10-14(3)19-15(4)11-17/h5-6,9,14-15H,7-8,10-11H2,1-4H3/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -2.91344  SlogP: 2.79144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150023  Sterimol/B1: 3.4976  Sterimol/B2: 3.71241  Sterimol/B3: 4.97691
  Sterimol/B4: 5.2119  Sterimol/L: 14.6653 
 
 Surface and Volume Properties
  Accessible surface: 537.212  Positive charged surface: 388.551  Negative charged surface: 148.661  Volume: 284.375
  Hydrophobic surface: 482.922  Hydrophilic surface: 54.29
 
 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


MMs03178426
PUBCHEM-ZINC04845100