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CHEMBRIDGE-ZINC01083477

 MMsINC code: MMs00659624
Type: Neutral
Formula: C22H24N2O3
SMILES:   o1c(ccc1COc1ccc(cc1)C(C)(C)C)C(=O)NCc1cccnc1
InChI:   InChI=1/C22H24N2O3/c1-22(2,3)17-6-8-18(9-7-17)26-15-19-10-11-20(27-19)21(25)24-14-16-5-4-12-23-13-16/h4-13H,14-15H2,1-3H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -5.78312  SlogP: 5.0139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481322  Sterimol/B1: 3.50234  Sterimol/B2: 3.89766  Sterimol/B3: 4.07723
  Sterimol/B4: 8.42588  Sterimol/L: 18.5212 
 
 Surface and Volume Properties
  Accessible surface: 690.813  Positive charged surface: 447.856  Negative charged surface: 242.958  Volume: 366.625
  Hydrophobic surface: 547.051  Hydrophilic surface: 143.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.