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FDA-ZINC00538509

 MMsINC code: MMs01725187
Type: Neutral
Formula: C21H28N2O5
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NCc1ccc(OCCN(C)C)cc1
InChI:   InChI=1/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.464 g/mol  logS: -3.39832  SlogP: 2.8492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284932  Sterimol/B1: 2.7831  Sterimol/B2: 3.87659  Sterimol/B3: 4.50335
  Sterimol/B4: 6.57989  Sterimol/L: 21.0264 
 
 Surface and Volume Properties
  Accessible surface: 728.344  Positive charged surface: 598.152  Negative charged surface: 130.192  Volume: 384.625
  Hydrophobic surface: 658.231  Hydrophilic surface: 70.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs01725188
FDA-ZINC00538509