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CHEMBRIDGE-ZINC02886588

 MMsINC code: MMs00736046
Type: Ionized
Formula: C17H29BrN2O3+2
SMILES:   Brc1cc(cc(OC)c1OCC)C[NH2+]CCC[NH+]1CCOCC1
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/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.334 g/mol  logS: -2.9861  SlogP: 0.4914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486752  Sterimol/B1: 3.16419  Sterimol/B2: 4.2773  Sterimol/B3: 4.82991
  Sterimol/B4: 6.27965  Sterimol/L: 20.5465 
 
 Surface and Volume Properties
  Accessible surface: 671.096  Positive charged surface: 523.914  Negative charged surface: 147.182  Volume: 358
  Hydrophobic surface: 567.605  Hydrophilic surface: 103.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs00736045
CHEMBRIDGE-ZINC02886588