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PUBCHEM-ZINC05670641

 MMsINC code: MMs03341912
Type: Neutral
Formula: C21H24BrN2O2+
SMILES:   Brc1ccc(cc1)C1=[N+]2N(CCCCC2)C(O)(C1)c1ccc(OC)cc1
InChI:   InChI=1/C21H24BrN2O2/c1-26-19-11-7-17(8-12-19)21(25)15-20(16-5-9-18(22)10-6-16)23-13-3-2-4-14-24(21)23/h5-12,25H,2-4,13-15H2,1H3/q+1/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=149.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.339 g/mol  logS: -4.97405  SlogP: 4.2207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192374  Sterimol/B1: 2.34454  Sterimol/B2: 4.59963  Sterimol/B3: 6.56016
  Sterimol/B4: 7.21673  Sterimol/L: 17.1711 
 
 Surface and Volume Properties
  Accessible surface: 629.668  Positive charged surface: 376.577  Negative charged surface: 253.091  Volume: 366.75
  Hydrophobic surface: 582.025  Hydrophilic surface: 47.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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.