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NCID-ZINC06041170

 MMsINC code: MMs02519382
Type: Neutral
Formula: C27H25BrN4O2
SMILES:   Brc1ccc(cc1)-c1nc(nc(c1)-c1ccccc1O)N\N=C\c1ccc(OCCCC)cc1
InChI:   InChI=1/C27H25BrN4O2/c1-2-3-16-34-22-14-8-19(9-15-22)18-29-32-27-30-24(20-10-12-21(28)13-11-20)17-25(31-27)23-6-4-5-7-26(23)33/h4-15,17-18,33H,2-3,16H2,1H3,(H,30,31,32)/b29-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.427 g/mol  logS: -9.12489  SlogP: 6.9036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00355676  Sterimol/B1: 2.37419  Sterimol/B2: 2.39155  Sterimol/B3: 7.37057
  Sterimol/B4: 7.87266  Sterimol/L: 23.3763 
 
 Surface and Volume Properties
  Accessible surface: 834.955  Positive charged surface: 451.958  Negative charged surface: 371.611  Volume: 467
  Hydrophobic surface: 688.645  Hydrophilic surface: 146.31
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.