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PUBCHEM-ZINC05826855

 MMsINC code: MMs03403388
Type: Neutral
Formula: C15H19NO
SMILES:   OC1(CCN(CC1)CCc1ccccc1)C#C
InChI:   InChI=1/C15H19NO/c1-2-15(17)9-12-16(13-10-15)11-8-14-6-4-3-5-7-14/h1,3-7,17H,8-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.323 g/mol  logS: -2.58629  SlogP: 1.68918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094022  Sterimol/B1: 2.13038  Sterimol/B2: 2.30785  Sterimol/B3: 4.9608
  Sterimol/B4: 5.60926  Sterimol/L: 14.7418 
 
 Surface and Volume Properties
  Accessible surface: 481.322  Positive charged surface: 303.706  Negative charged surface: 177.616  Volume: 248.75
  Hydrophobic surface: 432.646  Hydrophilic surface: 48.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03403389
PUBCHEM-ZINC05826855