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NCID-ZINC01662719

 MMsINC code: MMs02299420
Type: Neutral
Formula: C22H17BrN2O
SMILES:   Brc1cc(ccc1)-c1nc2c(nc1Cc1cc(ccc1O)C)cccc2
InChI:   InChI=1/C22H17BrN2O/c1-14-9-10-21(26)16(11-14)13-20-22(15-5-4-6-17(23)12-15)25-19-8-3-2-7-18(19)24-20/h2-12,26H,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.295 g/mol  logS: -6.23747  SlogP: 5.66409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194137  Sterimol/B1: 2.42056  Sterimol/B2: 5.30274  Sterimol/B3: 6.09912
  Sterimol/B4: 7.04776  Sterimol/L: 14.1141 
 
 Surface and Volume Properties
  Accessible surface: 601.822  Positive charged surface: 311.84  Negative charged surface: 287.727  Volume: 352
  Hydrophobic surface: 530.115  Hydrophilic surface: 71.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.