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CHEMBRIDGE-ZINC01167893

 MMsINC code: MMs00678479
Type: Ionized
Formula: C23H26BrN2O4+
SMILES:   Brc1ccc(cc1)C\1N(CCC[NH+](C)C)C(=O)C(=O)/C/1=C(/O)\c1ccc(OC)
cc1
InChI:   InChI=1/C23H25BrN2O4/c1-25(2)13-4-14-26-20(15-5-9-17(24)10-6-15)19(22(28)23(26)29)21(27)16-7-11-18(30-3)12-8-16/h5-12,20,27H,4,13-14H2,1-3H3/p+1/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.375 g/mol  logS: -5.07864  SlogP: 2.5095  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.213167  Sterimol/B1: 3.96884  Sterimol/B2: 4.27632  Sterimol/B3: 6.86364
  Sterimol/B4: 8.28686  Sterimol/L: 16.0558 
 
 Surface and Volume Properties
  Accessible surface: 711.669  Positive charged surface: 468.153  Negative charged surface: 243.516  Volume: 425.75
  Hydrophobic surface: 528.136  Hydrophilic surface: 183.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00678472
CHEMBRIDGE-ZINC01167893