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PUBCHEM-ZINC02506288

 MMsINC code: MMs02890316
Type: Neutral
Formula: C23H21BrN2O3
SMILES:   Brc1cc(C(=O)N\N=C\c2ccccc2OCC)c(OCc2ccccc2)cc1
InChI:   InChI=1/C23H21BrN2O3/c1-2-28-21-11-7-6-10-18(21)15-25-26-23(27)20-14-19(24)12-13-22(20)29-16-17-8-4-3-5-9-17/h3-15H,2,16H2,1H3,(H,26,27)/b25-15+

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Potential Energy
Epot(MMFF94)=134.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.336 g/mol  logS: -6.82441  SlogP: 5.4571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351807  Sterimol/B1: 3.60498  Sterimol/B2: 3.63121  Sterimol/B3: 3.66662
  Sterimol/B4: 11.7232  Sterimol/L: 15.8264 
 
 Surface and Volume Properties
  Accessible surface: 704.034  Positive charged surface: 400.576  Negative charged surface: 303.458  Volume: 399.625
  Hydrophobic surface: 635.114  Hydrophilic surface: 68.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.