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CHEMBRIDGE-ZINC01145513

 MMsINC code: MMs00671251
Type: Neutral
Formula: C21H19BrN2O
SMILES:   Brc1c2c(ccc1)c(ccc2)C(=O)Nc1ccc(N2CCCC2)cc1
InChI:   InChI=1/C21H19BrN2O/c22-20-8-4-5-17-18(20)6-3-7-19(17)21(25)23-15-9-11-16(12-10-15)24-13-1-2-14-24/h3-12H,1-2,13-14H2,(H,23,25)

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Potential Energy
Epot(MMFF94)=167.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.3 g/mol  logS: -6.80293  SlogP: 5.4548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200455  Sterimol/B1: 2.47356  Sterimol/B2: 2.52127  Sterimol/B3: 3.64638
  Sterimol/B4: 7.41862  Sterimol/L: 19.5472 
 
 Surface and Volume Properties
  Accessible surface: 604.895  Positive charged surface: 325.634  Negative charged surface: 267.437  Volume: 345.125
  Hydrophobic surface: 560.981  Hydrophilic surface: 43.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.