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PUBCHEM-ZINC02895684

 MMsINC code: MMs02955716
Type: Neutral
Formula: C18H25NO2
SMILES:   O(CCOCCN(CC)CC)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H25NO2/c1-3-19(4-2)11-12-20-13-14-21-18-10-9-16-7-5-6-8-17(16)15-18/h5-10,15H,3-4,11-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.403 g/mol  logS: -4.00809  SlogP: 3.577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764987  Sterimol/B1: 3.9599  Sterimol/B2: 4.06592  Sterimol/B3: 4.5363
  Sterimol/B4: 5.15734  Sterimol/L: 18.0793 
 
 Surface and Volume Properties
  Accessible surface: 606.022  Positive charged surface: 423.743  Negative charged surface: 170.056  Volume: 307.875
  Hydrophobic surface: 556.397  Hydrophilic surface: 49.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02955717
PUBCHEM-ZINC02895684