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OTAVA-ZINC06143915

 MMsINC code: MMs02606968
Type: Ionized
Formula: C22H24BrN2O4+
SMILES:   Brc1ccc(cc1)C1N(CC[NH+](C)C)C(=O)C(=O)C1C(=O)c1ccc(OC)cc1
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/h4-11,18-19H,12-13H2,1-3H3/p+1/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.348 g/mol  logS: -4.77521  SlogP: 1.6492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155628  Sterimol/B1: 2.29219  Sterimol/B2: 4.85717  Sterimol/B3: 6.83137
  Sterimol/B4: 7.51907  Sterimol/L: 17.3918 
 
 Surface and Volume Properties
  Accessible surface: 675.447  Positive charged surface: 430.286  Negative charged surface: 245.161  Volume: 405.5
  Hydrophobic surface: 507.964  Hydrophilic surface: 167.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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