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CHEMDIV-ZINC00470606

 MMsINC code: MMs00853801
Type: Neutral
Formula: C22H24N2O2
SMILES:   OC(=O)CCc1n(c(cc1)-c1ccc(cc1)C)-c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H24N2O2/c1-16-4-6-17(7-5-16)21-14-12-20(13-15-22(25)26)24(21)19-10-8-18(9-11-19)23(2)3/h4-12,14H,13,15H2,1-3H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -4.40819  SlogP: 4.53589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102497  Sterimol/B1: 2.51853  Sterimol/B2: 4.32832  Sterimol/B3: 6.32479
  Sterimol/B4: 7.07923  Sterimol/L: 16.2752 
 
 Surface and Volume Properties
  Accessible surface: 630.332  Positive charged surface: 423.693  Negative charged surface: 206.639  Volume: 355.125
  Hydrophobic surface: 525.664  Hydrophilic surface: 104.668
 
 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


MMs00853802
CHEMDIV-ZINC00470606