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PUBCHEM-ZINC02867697

 MMsINC code: MMs02947188
Type: Neutral
Formula: C25H20BrN3O2
SMILES:   Brc1cc(ccc1)-c1nc2c(cc(cc2)C)c(c1)C(=O)Nc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C25H20BrN3O2/c1-15-6-11-23-21(12-15)22(14-24(29-23)17-4-3-5-18(26)13-17)25(31)28-20-9-7-19(8-10-20)27-16(2)30/h3-14H,1-2H3,(H,27,30)(H,28,31)

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Potential Energy
Epot(MMFF94)=129.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.358 g/mol  logS: -8.11235  SlogP: 6.18342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013105  Sterimol/B1: 2.17227  Sterimol/B2: 3.0328  Sterimol/B3: 3.18753
  Sterimol/B4: 13.6719  Sterimol/L: 19.3736 
 
 Surface and Volume Properties
  Accessible surface: 733.619  Positive charged surface: 356.922  Negative charged surface: 366.194  Volume: 413.5
  Hydrophobic surface: 635.883  Hydrophilic surface: 97.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.