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NCID-ZINC01611916

 MMsINC code: MMs02262433
Type: Neutral
Formula: C21H23NO2
SMILES:   O(CCN(C)C)c1ccc(cc1)\C=C\1/CCc2c(cccc2)C/1=O
InChI:   InChI=1/C21H23NO2/c1-22(2)13-14-24-19-11-7-16(8-12-19)15-18-10-9-17-5-3-4-6-20(17)21(18)23/h3-8,11-12,15H,9-10,13-14H2,1-2H3/b18-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.42 g/mol  logS: -4.30061  SlogP: 3.83947  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0331126  Sterimol/B1: 2.67372  Sterimol/B2: 2.68997  Sterimol/B3: 4.18791
  Sterimol/B4: 6.76985  Sterimol/L: 19.1995 
 
 Surface and Volume Properties
  Accessible surface: 609.592  Positive charged surface: 422.525  Negative charged surface: 187.067  Volume: 330.375
  Hydrophobic surface: 567.43  Hydrophilic surface: 42.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02262434
NCID-ZINC01611916