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CHEMDIV-ZINC00470264

 MMsINC code: MMs00853787
Type: Neutral
Formula: C22H23NO2
SMILES:   OC(=O)CCc1n(CCc2ccccc2)c(cc1)-c1ccc(cc1)C
InChI:   InChI=1/C22H23NO2/c1-17-7-9-19(10-8-17)21-13-11-20(12-14-22(24)25)23(21)16-15-18-5-3-2-4-6-18/h2-11,13H,12,14-16H2,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.431 g/mol  logS: -4.48629  SlogP: 4.98976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613403  Sterimol/B1: 3.00656  Sterimol/B2: 3.76425  Sterimol/B3: 5.2158
  Sterimol/B4: 8.03514  Sterimol/L: 16.1665 
 
 Surface and Volume Properties
  Accessible surface: 609.369  Positive charged surface: 342.504  Negative charged surface: 266.865  Volume: 347.75
  Hydrophobic surface: 506.361  Hydrophilic surface: 103.008
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00853788
CHEMDIV-ZINC00470264