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NCID-ZINC01716132

 MMsINC code: MMs02341814
Type: Neutral
Formula: C19H21NO2
SMILES:   O(Cc1ccccc1CN(C)C)C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C19H21NO2/c1-20(2)14-17-10-6-7-11-18(17)15-22-19(21)13-12-16-8-4-3-5-9-16/h3-13H,14-15H2,1-2H3/b13-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.382 g/mol  logS: -3.91178  SlogP: 4.0376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268676  Sterimol/B1: 2.04817  Sterimol/B2: 3.21839  Sterimol/B3: 3.63652
  Sterimol/B4: 8.69761  Sterimol/L: 17.4531 
 
 Surface and Volume Properties
  Accessible surface: 592.657  Positive charged surface: 381.234  Negative charged surface: 211.423  Volume: 310
  Hydrophobic surface: 546.258  Hydrophilic surface: 46.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02341815
NCID-ZINC01716132