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PUBCHEM-ZINC05515947

 MMsINC code: MMs03294925
Type: Neutral
Formula: C18H21NO2
SMILES:   O1CCCOc2c1cc(cc2)C(N)CCc1ccccc1
InChI:   InChI=1/C18H21NO2/c19-16(9-7-14-5-2-1-3-6-14)15-8-10-17-18(13-15)21-12-4-11-20-17/h1-3,5-6,8,10,13,16H,4,7,9,11-12,19H2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.371 g/mol  logS: -3.53231  SlogP: 3.57597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101869  Sterimol/B1: 2.86518  Sterimol/B2: 2.8868  Sterimol/B3: 4.58018
  Sterimol/B4: 6.85822  Sterimol/L: 15.5407 
 
 Surface and Volume Properties
  Accessible surface: 551.064  Positive charged surface: 376.072  Negative charged surface: 174.992  Volume: 291.125
  Hydrophobic surface: 483.386  Hydrophilic surface: 67.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03294926
PUBCHEM-ZINC05515947