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PUBCHEM-ZINC06924742

 MMsINC code: MMs03904155
Type: Neutral
Formula: C25H23BrN2O2
SMILES:   Brc1ccc(N2N=C(CC2c2ccc(OC)cc2)\C=C\c2ccc(OC)cc2)cc1
InChI:   InChI=1/C25H23BrN2O2/c1-29-23-13-4-18(5-14-23)3-10-21-17-25(19-6-15-24(30-2)16-7-19)28(27-21)22-11-8-20(26)9-12-22/h3-16,25H,17H2,1-2H3/b10-3+/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=130.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.375 g/mol  logS: -6.87692  SlogP: 6.5826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806743  Sterimol/B1: 4.0634  Sterimol/B2: 4.41444  Sterimol/B3: 4.43607
  Sterimol/B4: 8.79231  Sterimol/L: 18.9191 
 
 Surface and Volume Properties
  Accessible surface: 742.436  Positive charged surface: 433.973  Negative charged surface: 308.463  Volume: 419.25
  Hydrophobic surface: 711.399  Hydrophilic surface: 31.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.