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NCID-ZINC05540961

 MMsINC code: MMs02471798
Type: Neutral
Formula: C22H23NO2
SMILES:   Oc1cc(ccc1)C12CC(=O)/C(/C(N(CC1)C)C2)=C\c1ccccc1
InChI:   InChI=1/C22H23NO2/c1-23-11-10-22(17-8-5-9-18(24)13-17)14-20(23)19(21(25)15-22)12-16-6-3-2-4-7-16/h2-9,12-13,20,24H,10-11,14-15H2,1H3/b19-12+/t20-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.431 g/mol  logS: -3.90277  SlogP: 3.7806  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.098138  Sterimol/B1: 2.38883  Sterimol/B2: 2.90277  Sterimol/B3: 5.71634
  Sterimol/B4: 6.06438  Sterimol/L: 16.2785 
 
 Surface and Volume Properties
  Accessible surface: 549.765  Positive charged surface: 355.431  Negative charged surface: 194.334  Volume: 329.375
  Hydrophobic surface: 459.589  Hydrophilic surface: 90.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02471799
NCID-ZINC05540961