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CHEMDIV-ZINC01065624

 MMsINC code: MMs00862070
Type: Neutral
Formula: C21H14BrN3O2
SMILES:   Brc1cc2c(NC(=O)C23Nc2c(cccc2)C(=O)N3c2ccccc2)cc1
InChI:   InChI=1/C21H14BrN3O2/c22-13-10-11-18-16(12-13)21(20(27)23-18)24-17-9-5-4-8-15(17)19(26)25(21)14-6-2-1-3-7-14/h1-12,24H,(H,23,27)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=127.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.266 g/mol  logS: -6.45936  SlogP: 4.638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236031  Sterimol/B1: 3.02065  Sterimol/B2: 4.23217  Sterimol/B3: 5.13729
  Sterimol/B4: 8.43371  Sterimol/L: 14.0501 
 
 Surface and Volume Properties
  Accessible surface: 581.661  Positive charged surface: 269.592  Negative charged surface: 312.069  Volume: 343.375
  Hydrophobic surface: 483.701  Hydrophilic surface: 97.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.