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CHEMBRIDGE-ZINC04197265

 MMsINC code: MMs00766075
Type: Neutral
Formula: C18H21NO2
SMILES:   O(C)c1ccc(cc1)C(=O)C(N(C)C)Cc1ccccc1
InChI:   InChI=1/C18H21NO2/c1-19(2)17(13-14-7-5-4-6-8-14)18(20)15-9-11-16(21-3)12-10-15/h4-12,17H,13H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.371 g/mol  logS: -3.46743  SlogP: 3.05077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724144  Sterimol/B1: 2.27485  Sterimol/B2: 2.68426  Sterimol/B3: 4.66941
  Sterimol/B4: 8.10938  Sterimol/L: 15.3083 
 
 Surface and Volume Properties
  Accessible surface: 531.886  Positive charged surface: 366.719  Negative charged surface: 165.168  Volume: 296.125
  Hydrophobic surface: 508.545  Hydrophilic surface: 23.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00766076
CHEMBRIDGE-ZINC04197265