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CHEMSTAR-ZINC04065170

 MMsINC code: MMs01093444
Type: Neutral
Formula: C25H22BrN3O
SMILES:   Brc1cc2c([nH]c(C(=O)N\N=C(\C)/c3ccc(cc3)CC)c2-c2ccccc2)cc1
InChI:   InChI=1/C25H22BrN3O/c1-3-17-9-11-18(12-10-17)16(2)28-29-25(30)24-23(19-7-5-4-6-8-19)21-15-20(26)13-14-22(21)27-24/h4-15,27H,3H2,1-2H3,(H,29,30)/b28-16+

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Potential Energy
Epot(MMFF94)=111.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.375 g/mol  logS: -8.79304  SlogP: 6.31377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241619  Sterimol/B1: 2.33498  Sterimol/B2: 4.60669  Sterimol/B3: 6.04434
  Sterimol/B4: 6.577  Sterimol/L: 21.6571 
 
 Surface and Volume Properties
  Accessible surface: 732.239  Positive charged surface: 371.687  Negative charged surface: 355.979  Volume: 415.625
  Hydrophobic surface: 644.96  Hydrophilic surface: 87.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.