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NCID-ZINC05004035

 MMsINC code: MMs02426317
Type: Neutral
Formula: C28H33BrN2O3
SMILES:   Brc1cc(C2N(CCCN2Cc2ccccc2OC)Cc2ccccc2OC)c(OCC)cc1
InChI:   InChI=1/C28H33BrN2O3/c1-4-34-27-15-14-23(29)18-24(27)28-30(19-21-10-5-7-12-25(21)32-2)16-9-17-31(28)20-22-11-6-8-13-26(22)33-3/h5-8,10-15,18,28H,4,9,16-17,19-20H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.487 g/mol  logS: -6.4901  SlogP: 6.9  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317188  Sterimol/B1: 2.21882  Sterimol/B2: 2.99889  Sterimol/B3: 8.5825
  Sterimol/B4: 9.39867  Sterimol/L: 15.6992 
 
 Surface and Volume Properties
  Accessible surface: 758.632  Positive charged surface: 496.208  Negative charged surface: 262.424  Volume: 484.375
  Hydrophobic surface: 727.32  Hydrophilic surface: 31.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.