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CHEMDIV-ZINC00094865

 MMsINC code: MMs00832269
Type: Neutral
Formula: C22H23NO2
SMILES:   OC(=O)CCc1n(c(cc1)-c1ccc(cc1)C)-c1ccc(cc1)CC
InChI:   InChI=1/C22H23NO2/c1-3-17-6-10-19(11-7-17)23-20(13-15-22(24)25)12-14-21(23)18-8-4-16(2)5-9-18/h4-12,14H,3,13,15H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.431 g/mol  logS: -5.46992  SlogP: 5.03226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883276  Sterimol/B1: 2.5635  Sterimol/B2: 3.61229  Sterimol/B3: 3.69323
  Sterimol/B4: 10.5934  Sterimol/L: 16.211 
 
 Surface and Volume Properties
  Accessible surface: 610.298  Positive charged surface: 374.218  Negative charged surface: 236.08  Volume: 346.625
  Hydrophobic surface: 484.989  Hydrophilic surface: 125.309
 
 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


MMs00832270
CHEMDIV-ZINC00094865