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SIAL-ZINC00639529

 MMsINC code: MMs03913514
Type: Neutral
Formula: C21H24BrN2O2+
SMILES:   Brc1ccc(N2C3=[N+](CC2(O)c2ccccc2OC)CCCCC3)cc1
InChI:   InChI=1/C21H24BrN2O2/c1-26-19-8-5-4-7-18(19)21(25)15-23-14-6-2-3-9-20(23)24(21)17-12-10-16(22)11-13-17/h4-5,7-8,10-13,25H,2-3,6,9,14-15H2,1H3/q+1/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=113.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.339 g/mol  logS: -4.99237  SlogP: 4.4195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262281  Sterimol/B1: 3.24893  Sterimol/B2: 3.77318  Sterimol/B3: 5.36408
  Sterimol/B4: 10.4151  Sterimol/L: 12.7948 
 
 Surface and Volume Properties
  Accessible surface: 612.889  Positive charged surface: 382.479  Negative charged surface: 230.41  Volume: 366.375
  Hydrophobic surface: 572.259  Hydrophilic surface: 40.63
 
 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.