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PUBCHEM-ZINC04658257

 MMsINC code: MMs03148541
Type: Neutral
Formula: C31H25BrN2O2
SMILES:   Brc1ccc(cc1)Cn1c2c(nc1\C=C(\C(Oc1ccc(cc1)C)=O)/c1ccc(cc1)C)c
ccc2
InChI:   InChI=1/C31H25BrN2O2/c1-21-7-13-24(14-8-21)27(31(35)36-26-17-9-22(2)10-18-26)19-30-33-28-5-3-4-6-29(28)34(30)20-23-11-15-25(32)16-12-23/h3-19H,20H2,1-2H3/b27-19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.457 g/mol  logS: -9.73391  SlogP: 7.87654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298128  Sterimol/B1: 2.70786  Sterimol/B2: 4.35938  Sterimol/B3: 8.12609
  Sterimol/B4: 11.1499  Sterimol/L: 16.7183 
 
 Surface and Volume Properties
  Accessible surface: 821.562  Positive charged surface: 414.527  Negative charged surface: 407.035  Volume: 493.5
  Hydrophobic surface: 789.148  Hydrophilic surface: 32.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.