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NCID-ZINC01692237

 MMsINC code: MMs02324021
Type: Neutral
Formula: C19H23NO
SMILES:   O(CCCN(C)C)c1ccc(cc1)\C=C\c1ccccc1
InChI:   InChI=1/C19H23NO/c1-20(2)15-6-16-21-19-13-11-18(12-14-19)10-9-17-7-4-3-5-8-17/h3-5,7-14H,6,15-16H2,1-2H3/b10-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.399 g/mol  logS: -4.4091  SlogP: 4.1875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111906  Sterimol/B1: 2.42353  Sterimol/B2: 2.87553  Sterimol/B3: 3.76589
  Sterimol/B4: 6.42419  Sterimol/L: 20.7795 
 
 Surface and Volume Properties
  Accessible surface: 600.563  Positive charged surface: 411.115  Negative charged surface: 189.448  Volume: 309.625
  Hydrophobic surface: 591.902  Hydrophilic surface: 8.6609999999999
 
 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


MMs02324022
NCID-ZINC01692237