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CHEMBRIDGE-ZINC04813640

 MMsINC code: MMs00790257
Type: Neutral
Formula: C14H18BrN3O2
SMILES:   Brc1cc2N(CC)C(=O)N(c2cc1NC(=O)CC)CC
InChI:   InChI=1/C14H18BrN3O2/c1-4-13(19)16-10-8-12-11(7-9(10)15)17(5-2)14(20)18(12)6-3/h7-8H,4-6H2,1-3H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.221 g/mol  logS: -3.5506  SlogP: 3.5838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435634  Sterimol/B1: 2.76455  Sterimol/B2: 2.90185  Sterimol/B3: 5.59725
  Sterimol/B4: 6.61551  Sterimol/L: 15.3504 
 
 Surface and Volume Properties
  Accessible surface: 541.394  Positive charged surface: 330.645  Negative charged surface: 210.749  Volume: 286.75
  Hydrophobic surface: 415.88  Hydrophilic surface: 125.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.