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PUBCHEM-ZINC05833377

 MMsINC code: MMs03406696
Type: Neutral
Formula: C19H25NO2
SMILES:   Oc1cc(ccc1)CCN(CCc1cc(O)ccc1)CCC
InChI:   InChI=1/C19H25NO2/c1-2-11-20(12-9-16-5-3-7-18(21)14-16)13-10-17-6-4-8-19(22)15-17/h3-8,14-15,21-22H,2,9-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.414 g/mol  logS: -2.95225  SlogP: 3.59494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834912  Sterimol/B1: 2.26656  Sterimol/B2: 3.29672  Sterimol/B3: 4.09448
  Sterimol/B4: 10.3333  Sterimol/L: 16.3994 
 
 Surface and Volume Properties
  Accessible surface: 612.677  Positive charged surface: 400.517  Negative charged surface: 212.16  Volume: 319.25
  Hydrophobic surface: 486.044  Hydrophilic surface: 126.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03406697
PUBCHEM-ZINC05833377