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CHEMDIV-ZINC04185151

 MMsINC code: MMs00931516
Type: Neutral
Formula: C21H28N2O3
SMILES:   o1c(ccc1COc1ccc(cc1)C(C)(C)C)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C21H28N2O3/c1-21(2,3)16-5-7-17(8-6-16)25-15-18-9-10-19(26-18)20(24)23-13-11-22(4)12-14-23/h5-10H,11-15H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.466 g/mol  logS: -5.2141  SlogP: 3.8101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463782  Sterimol/B1: 2.58979  Sterimol/B2: 3.62463  Sterimol/B3: 4.69754
  Sterimol/B4: 7.63327  Sterimol/L: 18.9988 
 
 Surface and Volume Properties
  Accessible surface: 668.38  Positive charged surface: 486.089  Negative charged surface: 182.291  Volume: 364.5
  Hydrophobic surface: 566.896  Hydrophilic surface: 101.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00931517
CHEMDIV-ZINC04185151