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CHEMBRIDGE-ZINC00950243

 MMsINC code: MMs00647546
Type: Neutral
Formula: C18H19BrN2O2
SMILES:   Brc1c(n(nc1C)CC(O)COc1cc2c(cc1)cccc2)C
InChI:   InChI=1/C18H19BrN2O2/c1-12-18(19)13(2)21(20-12)10-16(22)11-23-17-8-7-14-5-3-4-6-15(14)9-17/h3-9,16,22H,10-11H2,1-2H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=78.6854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.266 g/mol  logS: -4.95216  SlogP: 4.12194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555541  Sterimol/B1: 2.38789  Sterimol/B2: 2.45929  Sterimol/B3: 4.67483
  Sterimol/B4: 6.06061  Sterimol/L: 19.1905 
 
 Surface and Volume Properties
  Accessible surface: 598.073  Positive charged surface: 318.727  Negative charged surface: 269.33  Volume: 327.625
  Hydrophobic surface: 544.159  Hydrophilic surface: 53.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.