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IBS-ZINC02445786

 MMsINC code: MMs01866941
Type: Neutral
Formula: C20H18BrN3O2
SMILES:   Brc1ccc(cc1)-c1cnc(nc1-c1ccc(OCC(C)=C)cc1O)N
InChI:   InChI=1/C20H18BrN3O2/c1-12(2)11-26-15-7-8-16(18(25)9-15)19-17(10-23-20(22)24-19)13-3-5-14(21)6-4-13/h3-10,25H,1,11H2,2H3,(H2,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.287 g/mol  logS: -6.72392  SlogP: 4.8158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746321  Sterimol/B1: 2.42003  Sterimol/B2: 4.83931  Sterimol/B3: 5.57571
  Sterimol/B4: 7.33439  Sterimol/L: 16.2299 
 
 Surface and Volume Properties
  Accessible surface: 637.658  Positive charged surface: 359.839  Negative charged surface: 272.749  Volume: 355.75
  Hydrophobic surface: 446.522  Hydrophilic surface: 191.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.