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OTAVA-ZINC06143916

 MMsINC code: MMs02606975
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/h4-11,19,27H,12-13H2,1-3H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.348 g/mol  logS: -4.87687  SlogP: 2.276  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.266729  Sterimol/B1: 3.48787  Sterimol/B2: 4.19034  Sterimol/B3: 8.11583
  Sterimol/B4: 8.61228  Sterimol/L: 15.3489 
 
 Surface and Volume Properties
  Accessible surface: 701.344  Positive charged surface: 444.313  Negative charged surface: 257.031  Volume: 407.375
  Hydrophobic surface: 525.152  Hydrophilic surface: 176.192
 
 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:


MMs02606970
OTAVA-ZINC06143916