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CHEMDIV-ZINC04877727

 MMsINC code: MMs00959659
Type: Neutral
Formula: C19H19BrN2O2
SMILES:   Brc1cc2C3NC(=O)N(CCc4ccccc4)C(Oc2cc1)(C3)C
InChI:   InChI=1/C19H19BrN2O2/c1-19-12-16(15-11-14(20)7-8-17(15)24-19)21-18(23)22(19)10-9-13-5-3-2-4-6-13/h2-8,11,16H,9-10,12H2,1H3,(H,21,23)/t16-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=31.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.277 g/mol  logS: -5.119  SlogP: 4.35227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174186  Sterimol/B1: 2.39966  Sterimol/B2: 2.43059  Sterimol/B3: 6.07825
  Sterimol/B4: 8.04356  Sterimol/L: 16.1138 
 
 Surface and Volume Properties
  Accessible surface: 572.871  Positive charged surface: 298.592  Negative charged surface: 274.279  Volume: 330.5
  Hydrophobic surface: 494.728  Hydrophilic surface: 78.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.