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PUBCHEM-ZINC01852522

 MMsINC code: MMs02826448
Type: Neutral
Formula: C19H21NO2
SMILES:   O(C(CN(C)C)c1ccccc1)C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C19H21NO2/c1-20(2)15-18(17-11-7-4-8-12-17)22-19(21)14-13-16-9-5-3-6-10-16/h3-14,18H,15H2,1-2H3/b14-13+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.382 g/mol  logS: -3.93822  SlogP: 3.6414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924481  Sterimol/B1: 2.31668  Sterimol/B2: 2.39793  Sterimol/B3: 5.12072
  Sterimol/B4: 8.55262  Sterimol/L: 16.4321 
 
 Surface and Volume Properties
  Accessible surface: 590.752  Positive charged surface: 377.095  Negative charged surface: 213.658  Volume: 310.5
  Hydrophobic surface: 571.468  Hydrophilic surface: 19.284
 
 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


MMs02826449
PUBCHEM-ZINC01852522