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CHEMBRIDGE-ZINC02886588

 MMsINC code: MMs00736045
Type: Neutral
Formula: C17H27BrN2O3
SMILES:   Brc1cc(cc(OC)c1OCC)CNCCCN1CCOCC1
InChI:   InChI=1/C17H27BrN2O3/c1-3-23-17-15(18)11-14(12-16(17)21-2)13-19-5-4-6-20-7-9-22-10-8-20/h11-12,19H,3-10,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.318 g/mol  logS: -3.03488  SlogP: 2.9347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490889  Sterimol/B1: 3.11942  Sterimol/B2: 4.46035  Sterimol/B3: 4.8146
  Sterimol/B4: 6.23189  Sterimol/L: 20.4628 
 
 Surface and Volume Properties
  Accessible surface: 664.502  Positive charged surface: 508.593  Negative charged surface: 155.909  Volume: 353.625
  Hydrophobic surface: 593.161  Hydrophilic surface: 71.341
 
 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


MMs00736046
CHEMBRIDGE-ZINC02886588