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CHEMBRIDGE-ZINC01165305

 MMsINC code: MMs00677570
Type: Neutral
Formula: C21H23BrN2O2
SMILES:   Brc1cc(C(=O)c2ccccc2)c(NC(=O)C(N2CCCCC2)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)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.331 g/mol  logS: -5.72942  SlogP: 4.493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141271  Sterimol/B1: 2.77209  Sterimol/B2: 5.02381  Sterimol/B3: 5.13142
  Sterimol/B4: 7.56359  Sterimol/L: 15.1257 
 
 Surface and Volume Properties
  Accessible surface: 615.485  Positive charged surface: 345.077  Negative charged surface: 270.408  Volume: 367.875
  Hydrophobic surface: 547.993  Hydrophilic surface: 67.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00677571
CHEMBRIDGE-ZINC01165305