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CHEMSTAR-ZINC04016225

 MMsINC code: MMs01087339
Type: Neutral
Formula: C23H21Br2NO
SMILES:   Brc1ccc(cc1)C1NC(CC(O)C1c1ccccc1)c1ccc(Br)cc1
InChI:   InChI=1/C23H21Br2NO/c24-18-10-6-15(7-11-18)20-14-21(27)22(16-4-2-1-3-5-16)23(26-20)17-8-12-19(25)13-9-17/h1-13,20-23,26-27H,14H2/t20-,21-,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.235 g/mol  logS: -6.92606  SlogP: 6.323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.328219  Sterimol/B1: 2.24043  Sterimol/B2: 3.56371  Sterimol/B3: 6.28013
  Sterimol/B4: 8.11361  Sterimol/L: 16.5419 
 
 Surface and Volume Properties
  Accessible surface: 640.183  Positive charged surface: 282.243  Negative charged surface: 357.94  Volume: 392.125
  Hydrophobic surface: 590.306  Hydrophilic surface: 49.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01087340
CHEMSTAR-ZINC04016225