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PUBCHEM-ZINC02005614

 MMsINC code: MMs02845946
Type: Neutral
Formula: C19H25NO
SMILES:   OC(CCN(CC)CC)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C19H25NO/c1-3-20(4-2)15-14-19(21)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-13,19,21H,3-4,14-15H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.415 g/mol  logS: -4.33636  SlogP: 4.2144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618229  Sterimol/B1: 2.39683  Sterimol/B2: 2.57299  Sterimol/B3: 5.2316
  Sterimol/B4: 6.35639  Sterimol/L: 17.8923 
 
 Surface and Volume Properties
  Accessible surface: 578.35  Positive charged surface: 357.655  Negative charged surface: 208.581  Volume: 312.25
  Hydrophobic surface: 497.933  Hydrophilic surface: 80.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02845947
PUBCHEM-ZINC02005614