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PUBCHEM-ZINC02847265

 MMsINC code: MMs02936832
Type: Neutral
Formula: C23H22BrNO2
SMILES:   Brc1cc(C(CC(=O)NC(C)c2ccccc2)c2ccccc2)c(O)cc1
InChI:   InChI=1/C23H22BrNO2/c1-16(17-8-4-2-5-9-17)25-23(27)15-20(18-10-6-3-7-11-18)21-14-19(24)12-13-22(21)26/h2-14,16,20,26H,15H2,1H3,(H,25,27)/t16-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.338 g/mol  logS: -5.94041  SlogP: 5.6496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163947  Sterimol/B1: 2.11261  Sterimol/B2: 4.15285  Sterimol/B3: 6.5566
  Sterimol/B4: 8.42914  Sterimol/L: 16.3754 
 
 Surface and Volume Properties
  Accessible surface: 678.619  Positive charged surface: 344.431  Negative charged surface: 334.188  Volume: 382.375
  Hydrophobic surface: 602.515  Hydrophilic surface: 76.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.