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PUBCHEM-ZINC06691466

 MMsINC code: MMs03838999
Type: Neutral
Formula: C21H25N3O4
SMILES:   O1CCN(CC1)c1ccc(cc1)/C(=N/NC(=O)c1cc(OC)c(OC)cc1)/C
InChI:   InChI=1/C21H25N3O4/c1-15(16-4-7-18(8-5-16)24-10-12-28-13-11-24)22-23-21(25)17-6-9-19(26-2)20(14-17)27-3/h4-9,14H,10-13H2,1-3H3,(H,23,25)/b22-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.448 g/mol  logS: -4.16396  SlogP: 2.6944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484092  Sterimol/B1: 2.18958  Sterimol/B2: 3.33974  Sterimol/B3: 3.855
  Sterimol/B4: 11.5332  Sterimol/L: 18.0677 
 
 Surface and Volume Properties
  Accessible surface: 667.403  Positive charged surface: 498.668  Negative charged surface: 168.736  Volume: 370
  Hydrophobic surface: 564.229  Hydrophilic surface: 103.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.