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PUBCHEM-ZINC02838261

 MMsINC code: MMs02934605
Type: Neutral
Formula: C23H21BrN4O3
SMILES:   Brc1cc(OCc2ccc(cc2)C)c(OC)cc1C1c2c(OC(N)=C1C#N)n[nH]c2C
InChI:   InChI=1/C23H21BrN4O3/c1-12-4-6-14(7-5-12)11-30-19-9-17(24)15(8-18(19)29-3)21-16(10-25)22(26)31-23-20(21)13(2)27-28-23/h4-9,21H,11,26H2,1-3H3,(H,27,28)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=117.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.35 g/mol  logS: -6.78111  SlogP: 4.86122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103438  Sterimol/B1: 4.28146  Sterimol/B2: 4.68257  Sterimol/B3: 5.83591
  Sterimol/B4: 5.98167  Sterimol/L: 17.9133 
 
 Surface and Volume Properties
  Accessible surface: 709.184  Positive charged surface: 403.951  Negative charged surface: 305.233  Volume: 409.625
  Hydrophobic surface: 502.012  Hydrophilic surface: 207.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.