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PUBCHEM-ZINC03613875

 MMsINC code: MMs03022505
Type: Neutral
Formula: C19H25NO2
SMILES:   O(c1ccccc1OC(CN(CC)CC)C)c1ccccc1
InChI:   InChI=1/C19H25NO2/c1-4-20(5-2)15-16(3)21-18-13-9-10-14-19(18)22-17-11-7-6-8-12-17/h6-14,16H,4-5,15H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.414 g/mol  logS: -4.09749  SlogP: 4.588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133744  Sterimol/B1: 2.48443  Sterimol/B2: 5.33251  Sterimol/B3: 5.44822
  Sterimol/B4: 5.82312  Sterimol/L: 14.9896 
 
 Surface and Volume Properties
  Accessible surface: 592.582  Positive charged surface: 389.507  Negative charged surface: 203.075  Volume: 322.25
  Hydrophobic surface: 526.803  Hydrophilic surface: 65.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03022506
PUBCHEM-ZINC03613875