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PUBCHEM-ZINC00623002

 MMsINC code: MMs02714615
Type: Neutral
Formula: C23H21BrN4O3
SMILES:   Brc1cc(cc(OC)c1OCc1cc(ccc1)C)C1c2c(OC(N)=C1C#N)[nH]nc2C
InChI:   InChI=1/C23H21BrN4O3/c1-12-5-4-6-14(7-12)11-30-21-17(24)8-15(9-18(21)29-3)20-16(10-25)22(26)31-23-19(20)13(2)27-28-23/h4-9,20H,11,26H2,1-3H3,(H,27,28)/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.942 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: 0.123544  Sterimol/B1: 2.358  Sterimol/B2: 4.84186  Sterimol/B3: 6.04403
  Sterimol/B4: 8.49252  Sterimol/L: 16.7425 
 
 Surface and Volume Properties
  Accessible surface: 708.151  Positive charged surface: 402.749  Negative charged surface: 305.402  Volume: 411
  Hydrophobic surface: 513.526  Hydrophilic surface: 194.625
 
 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.