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ASINEX-ZINC00626709

 MMsINC code: MMs00142838
Type: Neutral
Formula: C20H19Br2N3O
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)Cn1nc(cc1C)C
InChI:   InChI=1/C20H19Br2N3O/c1-12-7-13(2)25(23-12)11-16(26)10-24-19-5-3-14(21)8-17(19)18-9-15(22)4-6-20(18)24/h3-9,16,26H,10-11H2,1-2H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=64.7477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.2 g/mol  logS: -6.14488  SlogP: 5.72674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0919189  Sterimol/B1: 2.69099  Sterimol/B2: 4.8595  Sterimol/B3: 5.08491
  Sterimol/B4: 8.09151  Sterimol/L: 15.6275 
 
 Surface and Volume Properties
  Accessible surface: 660.475  Positive charged surface: 283.065  Negative charged surface: 366.487  Volume: 380.75
  Hydrophobic surface: 626.615  Hydrophilic surface: 33.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.