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PUBCHEM-ZINC02980669

 MMsINC code: MMs02973017
Type: Neutral
Formula: C18H25NO2
SMILES:   O(CCOCCNC(C)(C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H25NO2/c1-18(2,3)19-10-11-20-12-13-21-17-9-8-15-6-4-5-7-16(15)14-17/h4-9,14,19H,10-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.403 g/mol  logS: -4.20435  SlogP: 3.6233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077774  Sterimol/B1: 2.38953  Sterimol/B2: 3.49589  Sterimol/B3: 4.16016
  Sterimol/B4: 7.14638  Sterimol/L: 17.5175 
 
 Surface and Volume Properties
  Accessible surface: 600.301  Positive charged surface: 411.483  Negative charged surface: 179.149  Volume: 307.125
  Hydrophobic surface: 523.273  Hydrophilic surface: 77.028
 
 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


MMs02973018
PUBCHEM-ZINC02980669