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OTAVA-ZINC06143915

 MMsINC code: MMs02606967
Type: Ionized
Formula: C22H24BrN2O4+
SMILES:   Brc1ccc(cc1)C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(\O)/c1ccc(OC)c
c1
InChI:   InChI=1/C22H23BrN2O4/c1-24(2)12-13-25-19(14-4-8-16(23)9-5-14)18(21(27)22(25)28)20(26)15-6-10-17(29-3)11-7-15/h4-11,19,26H,12-13H2,1-3H3/p+1/b20-18+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.348 g/mol  logS: -4.87687  SlogP: 2.1194  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0751727  Sterimol/B1: 2.90551  Sterimol/B2: 3.5622  Sterimol/B3: 4.90493
  Sterimol/B4: 8.61708  Sterimol/L: 18.8453 
 
 Surface and Volume Properties
  Accessible surface: 697.442  Positive charged surface: 448.078  Negative charged surface: 249.365  Volume: 406.875
  Hydrophobic surface: 533.374  Hydrophilic surface: 164.068
 
 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:


MMs02606962
OTAVA-ZINC06143915