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PUBCHEM-ZINC02981031

 MMsINC code: MMs02973233
Type: Neutral
Formula: C18H25NO2
SMILES:   O(CCOCCNCCCC)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H25NO2/c1-2-3-10-19-11-12-20-13-14-21-18-9-8-16-6-4-5-7-17(16)15-18/h4-9,15,19H,2-3,10-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.403 g/mol  logS: -4.26692  SlogP: 3.6249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779224  Sterimol/B1: 2.21622  Sterimol/B2: 3.3398  Sterimol/B3: 5.11506
  Sterimol/B4: 8.23508  Sterimol/L: 17.9263 
 
 Surface and Volume Properties
  Accessible surface: 624.032  Positive charged surface: 453.04  Negative charged surface: 160.177  Volume: 310.125
  Hydrophobic surface: 575.765  Hydrophilic surface: 48.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02973234
PUBCHEM-ZINC02981031