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IBS-ZINC06719774

 MMsINC code: MMs01966934
Type: Neutral
Formula: C21H33N3O5
SMILES:   O1CCN(CC1)CCCN(Cc1cc(OC)ccc1OC)C(=O)N1CCOCC1
InChI:   InChI=1/C21H33N3O5/c1-26-19-4-5-20(27-2)18(16-19)17-24(21(25)23-10-14-29-15-11-23)7-3-6-22-8-12-28-13-9-22/h4-5,16H,3,6-15,17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.511 g/mol  logS: -1.94363  SlogP: 1.9467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127998  Sterimol/B1: 2.3102  Sterimol/B2: 2.44005  Sterimol/B3: 5.56178
  Sterimol/B4: 11.3303  Sterimol/L: 15.656 
 
 Surface and Volume Properties
  Accessible surface: 678.352  Positive charged surface: 591.623  Negative charged surface: 86.7289  Volume: 398.375
  Hydrophobic surface: 614.758  Hydrophilic surface: 63.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01966935
IBS-ZINC06719774