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PUBCHEM-ZINC00405030

 MMsINC code: MMs02676776
Type: Neutral
Formula: C20H26NO2+
SMILES:   [o+]1c(cc(cc1C(C)(C)C)-c1ccc(cc1)C(=O)N)C(C)(C)C
InChI:   InChI=1/C20H25NO2/c1-19(2,3)16-11-15(12-17(23-16)20(4,5)6)13-7-9-14(10-8-13)18(21)22/h7-12H,1-6H3,(H-,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.433 g/mol  logS: -5.77368  SlogP: 4.9216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667029  Sterimol/B1: 2.3751  Sterimol/B2: 2.43117  Sterimol/B3: 4.87433
  Sterimol/B4: 8.63618  Sterimol/L: 15.4725 
 
 Surface and Volume Properties
  Accessible surface: 579.839  Positive charged surface: 354.935  Negative charged surface: 213.832  Volume: 330.75
  Hydrophobic surface: 376.425  Hydrophilic surface: 203.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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: no related molecules available.