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CHEMDIV-ZINC02950301

 MMsINC code: MMs00897120
Type: Ionized
Formula: C21H22Br2N3O3+
SMILES:   Brc1ccccc1C(=O)c1cc(Br)ccc1NC(=O)C[NH+]1CCC(CC1)C(=O)N
InChI:   InChI=1/C21H21Br2N3O3/c22-14-5-6-18(16(11-14)20(28)15-3-1-2-4-17(15)23)25-19(27)12-26-9-7-13(8-10-26)21(24)29/h1-6,11,13H,7-10,12H2,(H2,24,29)(H,25,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.233 g/mol  logS: -6.30148  SlogP: 2.1613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600678  Sterimol/B1: 2.2913  Sterimol/B2: 3.61354  Sterimol/B3: 5.54689
  Sterimol/B4: 9.28182  Sterimol/L: 17.4084 
 
 Surface and Volume Properties
  Accessible surface: 699.833  Positive charged surface: 354.187  Negative charged surface: 345.646  Volume: 413.875
  Hydrophobic surface: 529.325  Hydrophilic surface: 170.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00897119
CHEMDIV-ZINC02950301