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CHEMDIV-ZINC06917938

 MMsINC code: MMs01062101
Type: Neutral
Formula: C20H20BrN3O
SMILES:   Brc1cc(ccc1)CNC(=O)c1cc2nc(CC)c(nc2cc1)CC
InChI:   InChI=1/C20H20BrN3O/c1-3-16-17(4-2)24-19-11-14(8-9-18(19)23-16)20(25)22-12-13-6-5-7-15(21)10-13/h5-11H,3-4,12H2,1-2H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=78.2229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.304 g/mol  logS: -4.71882  SlogP: 4.71344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421283  Sterimol/B1: 2.19677  Sterimol/B2: 2.94394  Sterimol/B3: 5.99156
  Sterimol/B4: 6.46519  Sterimol/L: 18.2743 
 
 Surface and Volume Properties
  Accessible surface: 647.105  Positive charged surface: 345.915  Negative charged surface: 301.19  Volume: 354.375
  Hydrophobic surface: 527.443  Hydrophilic surface: 119.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.