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CHEMDIV-ZINC04147129

 MMsINC code: MMs00929423
Type: Neutral
Formula: C21H21BrN2O
SMILES:   Brc1ccc(cc1)C1=NN2C(C1)c1c(OC23CCCCC3)cccc1
InChI:   InChI=1/C21H21BrN2O/c22-16-10-8-15(9-11-16)18-14-19-17-6-2-3-7-20(17)25-21(24(19)23-18)12-4-1-5-13-21/h2-3,6-11,19H,1,4-5,12-14H2/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=94.4569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.316 g/mol  logS: -6.1728  SlogP: 5.7485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126251  Sterimol/B1: 2.52922  Sterimol/B2: 3.65118  Sterimol/B3: 3.89066
  Sterimol/B4: 9.89429  Sterimol/L: 15.6201 
 
 Surface and Volume Properties
  Accessible surface: 601.759  Positive charged surface: 332.046  Negative charged surface: 269.713  Volume: 349.25
  Hydrophobic surface: 589.129  Hydrophilic surface: 12.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.