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ASINEX-ZINC00857667

 MMsINC code: MMs00195971
Type: Neutral
Formula: C20H19BrN4O4
SMILES:   Brc1c(n(nc1C(=O)Nc1ccccc1OC)C)C(=O)Nc1ccccc1OC
InChI:   InChI=1/C20H19BrN4O4/c1-25-18(20(27)23-13-9-5-7-11-15(13)29-3)16(21)17(24-25)19(26)22-12-8-4-6-10-14(12)28-2/h4-11H,1-3H3,(H,22,26)(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.3 g/mol  logS: -5.1519  SlogP: 4.0636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402592  Sterimol/B1: 2.18603  Sterimol/B2: 3.51099  Sterimol/B3: 6.06042
  Sterimol/B4: 6.55927  Sterimol/L: 19.7522 
 
 Surface and Volume Properties
  Accessible surface: 700.63  Positive charged surface: 451.429  Negative charged surface: 249.201  Volume: 380
  Hydrophobic surface: 605.367  Hydrophilic surface: 95.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.