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CHEMDIV-ZINC00094847

 MMsINC code: MMs00832259
Type: Neutral
Formula: C22H23NO2
SMILES:   OC(=O)CCc1n(c(cc1)-c1ccc(cc1)C)-c1cc(C)c(cc1)C
InChI:   InChI=1/C22H23NO2/c1-15-4-7-18(8-5-15)21-12-10-19(11-13-22(24)25)23(21)20-9-6-16(2)17(3)14-20/h4-10,12,14H,11,13H2,1-3H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.431 g/mol  logS: -5.42862  SlogP: 5.08673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123858  Sterimol/B1: 3.7557  Sterimol/B2: 4.24635  Sterimol/B3: 5.41165
  Sterimol/B4: 6.6976  Sterimol/L: 16.3039 
 
 Surface and Volume Properties
  Accessible surface: 610.59  Positive charged surface: 369.927  Negative charged surface: 240.663  Volume: 342.5
  Hydrophobic surface: 504.502  Hydrophilic surface: 106.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00832260
CHEMDIV-ZINC00094847