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ENAMINE-ZINC02634783

 MMsINC code: MMs01264789
Type: Neutral
Formula: C15H14Br2N2O2
SMILES:   Brc1cc(Br)cc(C(=O)N(Cc2ccncc2)CC)c1O
InChI:   InChI=1/C15H14Br2N2O2/c1-2-19(9-10-3-5-18-6-4-10)15(21)12-7-11(16)8-13(17)14(12)20/h3-8,20H,2,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.097 g/mol  logS: -4.08082  SlogP: 4.2409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212295  Sterimol/B1: 2.40133  Sterimol/B2: 2.86703  Sterimol/B3: 6.89893
  Sterimol/B4: 7.00549  Sterimol/L: 14.4681 
 
 Surface and Volume Properties
  Accessible surface: 555.021  Positive charged surface: 266.518  Negative charged surface: 288.504  Volume: 307.875
  Hydrophobic surface: 457.95  Hydrophilic surface: 97.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.