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OTAVA-ZINC01916673

 MMsINC code: MMs02566685
Type: Neutral
Formula: C26H23BrN2O2
SMILES:   Brc1cc/2c(OC(=C\C\2=N/c2ccc(N3CCCC3)cc2)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C26H23BrN2O2/c1-30-22-11-4-18(5-12-22)26-17-24(23-16-19(27)6-13-25(23)31-26)28-20-7-9-21(10-8-20)29-14-2-3-15-29/h4-13,16-17H,2-3,14-15H2,1H3/b28-24-

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Potential Energy
Epot(MMFF94)=215.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.386 g/mol  logS: -8.08768  SlogP: 6.6122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364117  Sterimol/B1: 2.10467  Sterimol/B2: 3.45142  Sterimol/B3: 4.35355
  Sterimol/B4: 8.70202  Sterimol/L: 21.135 
 
 Surface and Volume Properties
  Accessible surface: 699.544  Positive charged surface: 434.471  Negative charged surface: 265.073  Volume: 422.125
  Hydrophobic surface: 661.611  Hydrophilic surface: 37.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.