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PUBCHEM-ZINC03613885

 MMsINC code: MMs03022507
Type: Neutral
Formula: C19H25NO2
SMILES:   O(c1ccccc1OCCCN(CC)CC)c1ccccc1
InChI:   InChI=1/C19H25NO2/c1-3-20(4-2)15-10-16-21-18-13-8-9-14-19(18)22-17-11-6-5-7-12-17/h5-9,11-14H,3-4,10,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.414 g/mol  logS: -3.97205  SlogP: 4.5896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592074  Sterimol/B1: 2.17191  Sterimol/B2: 2.67199  Sterimol/B3: 4.68272
  Sterimol/B4: 8.52787  Sterimol/L: 17.6502 
 
 Surface and Volume Properties
  Accessible surface: 621.585  Positive charged surface: 422.839  Negative charged surface: 198.746  Volume: 319.375
  Hydrophobic surface: 571.836  Hydrophilic surface: 49.749
 
 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


MMs03022508
PUBCHEM-ZINC03613885