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CHEMDIV-ZINC00094836

 MMsINC code: MMs00832255
Type: Neutral
Formula: C22H23NO2
SMILES:   OC(=O)CCc1n(c(cc1)-c1ccc(cc1)C)-c1ccc(cc1C)C
InChI:   InChI=1/C22H23NO2/c1-15-4-7-18(8-5-15)21-12-9-19(10-13-22(24)25)23(21)20-11-6-16(2)14-17(20)3/h4-9,11-12,14H,10,13H2,1-3H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.431 g/mol  logS: -5.11517  SlogP: 5.08673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121286  Sterimol/B1: 3.76311  Sterimol/B2: 4.49391  Sterimol/B3: 5.45633
  Sterimol/B4: 6.64102  Sterimol/L: 16.2498 
 
 Surface and Volume Properties
  Accessible surface: 600.079  Positive charged surface: 361.922  Negative charged surface: 238.157  Volume: 343.25
  Hydrophobic surface: 495.531  Hydrophilic surface: 104.548
 
 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


MMs00832256
CHEMDIV-ZINC00094836