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PUBCHEM-ZINC00634812

 MMsINC code: MMs02717073
Type: Neutral
Formula: C22H26BrN2O2+
SMILES:   Brc1ccc(cc1)C1(O)N(C2=[N+](C1)CCCCC2)c1ccc(OCC)cc1
InChI:   InChI=1/C22H26BrN2O2/c1-2-27-20-13-11-19(12-14-20)25-21-6-4-3-5-15-24(21)16-22(25,26)17-7-9-18(23)10-8-17/h7-14,26H,2-6,15-16H2,1H3/q+1/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=110.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.366 g/mol  logS: -5.31958  SlogP: 4.8096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145782  Sterimol/B1: 4.07898  Sterimol/B2: 4.29113  Sterimol/B3: 4.32838
  Sterimol/B4: 10.1557  Sterimol/L: 15.8075 
 
 Surface and Volume Properties
  Accessible surface: 651.54  Positive charged surface: 409.19  Negative charged surface: 242.35  Volume: 388.375
  Hydrophobic surface: 581.612  Hydrophilic surface: 69.928
 
 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.