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IBS-ZINC02239526

 MMsINC code: MMs01812836
Type: Neutral
Formula: C18H17BrN2O3
SMILES:   Brc1cc(ccc1O)-c1oc2c(n1)cc(NC(=O)C(C)(C)C)cc2
InChI:   InChI=1/C18H17BrN2O3/c1-18(2,3)17(23)20-11-5-7-15-13(9-11)21-16(24-15)10-4-6-14(22)12(19)8-10/h4-9,22H,1-3H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.249 g/mol  logS: -6.24375  SlogP: 4.9475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241525  Sterimol/B1: 2.55019  Sterimol/B2: 3.80854  Sterimol/B3: 4.19728
  Sterimol/B4: 7.26881  Sterimol/L: 18.2915 
 
 Surface and Volume Properties
  Accessible surface: 611.532  Positive charged surface: 324.225  Negative charged surface: 287.307  Volume: 323.5
  Hydrophobic surface: 454.705  Hydrophilic surface: 156.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.