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PUBCHEM-ZINC06601759

 MMsINC code: MMs03816709
Type: Neutral
Formula: C25H23BrN2O2
SMILES:   Brc1cc2C3N(N=C(C3)c3ccc(cc3)C)C(Oc2cc1)c1ccc(OCC)cc1
InChI:   InChI=1/C25H23BrN2O2/c1-3-29-20-11-8-18(9-12-20)25-28-23(21-14-19(26)10-13-24(21)30-25)15-22(27-28)17-6-4-16(2)5-7-17/h4-14,23,25H,3,15H2,1-2H3/t23-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.375 g/mol  logS: -7.14584  SlogP: 6.58952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745113  Sterimol/B1: 2.92775  Sterimol/B2: 4.40348  Sterimol/B3: 6.17783
  Sterimol/B4: 8.89271  Sterimol/L: 17.862 
 
 Surface and Volume Properties
  Accessible surface: 722  Positive charged surface: 397.466  Negative charged surface: 324.534  Volume: 412.25
  Hydrophobic surface: 672.577  Hydrophilic surface: 49.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.