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PUBCHEM-ZINC00889932

 MMsINC code: MMs02741455
Type: Neutral
Formula: C20H24BrN2O2+
SMILES:   Brc1ccc(OCC(O)Cn2c3c([n+](C)c2CCC)cccc3)cc1
InChI:   InChI=1/C20H24BrN2O2/c1-3-6-20-22(2)18-7-4-5-8-19(18)23(20)13-16(24)14-25-17-11-9-15(21)10-12-17/h4-5,7-12,16,24H,3,6,13-14H2,1-2H3/q+1/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=77.4116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.328 g/mol  logS: -5.01006  SlogP: 4.24627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733616  Sterimol/B1: 2.09814  Sterimol/B2: 2.92132  Sterimol/B3: 4.5819
  Sterimol/B4: 10.5356  Sterimol/L: 18.1696 
 
 Surface and Volume Properties
  Accessible surface: 651.076  Positive charged surface: 376.398  Negative charged surface: 274.678  Volume: 366.75
  Hydrophobic surface: 550.17  Hydrophilic surface: 100.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.