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CHEMBRIDGE-ZINC01165305

 MMsINC code: MMs00677571
Type: Ionized
Formula: C21H24BrN2O2+
SMILES:   Brc1cc(C(=O)c2ccccc2)c(NC(=O)C([NH+]2CCCCC2)C)cc1
InChI:   InChI=1/C21H23BrN2O2/c1-15(24-12-6-3-7-13-24)21(26)23-19-11-10-17(22)14-18(19)20(25)16-8-4-2-5-9-16/h2,4-5,8-11,14-15H,3,6-7,12-13H2,1H3,(H,23,26)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.339 g/mol  logS: -5.70503  SlogP: 3.0759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059049  Sterimol/B1: 2.85725  Sterimol/B2: 3.37792  Sterimol/B3: 4.03546
  Sterimol/B4: 8.52866  Sterimol/L: 17.919 
 
 Surface and Volume Properties
  Accessible surface: 662.003  Positive charged surface: 383.6  Negative charged surface: 278.404  Volume: 376.375
  Hydrophobic surface: 591.064  Hydrophilic surface: 70.939
 
 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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Parent related molecule:


MMs00677570
CHEMBRIDGE-ZINC01165305