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IBS-ZINC05246268

 MMsINC code: MMs01934068
Type: Neutral
Formula: C16H24BrN3O4
SMILES:   Brc1cc(cc(OC)c1OCC(=O)N)CNCCN1CCOCC1
InChI:   InChI=1/C16H24BrN3O4/c1-22-14-9-12(8-13(17)16(14)24-11-15(18)21)10-19-2-3-20-4-6-23-7-5-20/h8-9,19H,2-7,10-11H2,1H3,(H2,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.289 g/mol  logS: -2.78446  SlogP: 1.01  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362191  Sterimol/B1: 2.30708  Sterimol/B2: 3.02352  Sterimol/B3: 3.91781
  Sterimol/B4: 8.58549  Sterimol/L: 20.2105 
 
 Surface and Volume Properties
  Accessible surface: 659.969  Positive charged surface: 486.867  Negative charged surface: 173.102  Volume: 343.375
  Hydrophobic surface: 499.508  Hydrophilic surface: 160.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01934069
IBS-ZINC05246268