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PUBCHEM-ZINC03634269

 MMsINC code: MMs03028817
Type: Neutral
Formula: C19H31NO
SMILES:   OC1(CCCCC1)CCc1ccc(cc1)CCCN(C)C
InChI:   InChI=1/C19H31NO/c1-20(2)16-6-7-17-8-10-18(11-9-17)12-15-19(21)13-4-3-5-14-19/h8-11,21H,3-7,12-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.463 g/mol  logS: -3.02497  SlogP: 3.80854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431746  Sterimol/B1: 3.18588  Sterimol/B2: 3.49878  Sterimol/B3: 4.0513
  Sterimol/B4: 4.26308  Sterimol/L: 19.8586 
 
 Surface and Volume Properties
  Accessible surface: 602.807  Positive charged surface: 480.357  Negative charged surface: 122.45  Volume: 328.5
  Hydrophobic surface: 572.435  Hydrophilic surface: 30.372
 
 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


MMs03028818
PUBCHEM-ZINC03634269