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PUBCHEM-ZINC03613896

 MMsINC code: MMs03022513
Type: Neutral
Formula: C18H23NO2
SMILES:   O(c1ccccc1OCCN(CC)CC)c1ccccc1
InChI:   InChI=1/C18H23NO2/c1-3-19(4-2)14-15-20-17-12-8-9-13-18(17)21-16-10-6-5-7-11-16/h5-13H,3-4,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.387 g/mol  logS: -3.77028  SlogP: 4.1995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145805  Sterimol/B1: 2.30056  Sterimol/B2: 4.45365  Sterimol/B3: 6.01796
  Sterimol/B4: 6.81475  Sterimol/L: 14.2912 
 
 Surface and Volume Properties
  Accessible surface: 573.245  Positive charged surface: 386.724  Negative charged surface: 186.521  Volume: 306.125
  Hydrophobic surface: 526.256  Hydrophilic surface: 46.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03022514
PUBCHEM-ZINC03613896