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CHEMBRIDGE-ZINC04700261

 MMsINC code: MMs00777806
Type: Neutral
Formula: C20H27NO2
SMILES:   O(Cc1ccccc1)c1cc(ccc1OC)CNC(CC)CC
InChI:   InChI=1/C20H27NO2/c1-4-18(5-2)21-14-17-11-12-19(22-3)20(13-17)23-15-16-9-7-6-8-10-16/h6-13,18,21H,4-5,14-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -4.052  SlogP: 5.0852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685908  Sterimol/B1: 2.52222  Sterimol/B2: 2.87668  Sterimol/B3: 4.63974
  Sterimol/B4: 9.68366  Sterimol/L: 16.6769 
 
 Surface and Volume Properties
  Accessible surface: 648.436  Positive charged surface: 450.597  Negative charged surface: 197.839  Volume: 338.125
  Hydrophobic surface: 571.084  Hydrophilic surface: 77.352
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00777807
CHEMBRIDGE-ZINC04700261