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CHEMBRIDGE-ZINC03462391

 MMsINC code: MMs00753494
Type: Neutral
Formula: C22H31NO2
SMILES:   O(CCCNCCCOC)c1ccc(cc1)C(C)(C)c1ccccc1
InChI:   InChI=1/C22H31NO2/c1-22(2,19-9-5-4-6-10-19)20-11-13-21(14-12-20)25-18-8-16-23-15-7-17-24-3/h4-6,9-14,23H,7-8,15-18H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.495 g/mol  logS: -4.8952  SlogP: 4.4075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357919  Sterimol/B1: 3.07313  Sterimol/B2: 4.12512  Sterimol/B3: 4.20357
  Sterimol/B4: 7.4158  Sterimol/L: 21.8552 
 
 Surface and Volume Properties
  Accessible surface: 693.064  Positive charged surface: 519.042  Negative charged surface: 174.022  Volume: 373.25
  Hydrophobic surface: 628.709  Hydrophilic surface: 64.355
 
 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


MMs00753495
CHEMBRIDGE-ZINC03462391